85-57-4 (2-(4-羟基苯甲酰)苯甲酸,2-(4-Hydroxybenzoyl)benzoic acid)

快速询单

结构式：

2-(4-羟基苯甲酰)苯甲酸MOL文件

CAS号：

85-57-4

中文名称：

2-(4-羟基苯甲酰)苯甲酸

英文名称：

2-(4-Hydroxybenzoyl)benzoic acid

分子式：

C₁₄H₁₀O₄

分子量：

242.226804256439

2-(4-羟基苯甲酰)苯甲酸(85-57-4)名称与标识符

名称

中文别名：

2-(4-羟基苯甲酰)苯甲酸;2-(4-羟基苯甲酰基)-苯甲酸;吩噻嗪-10-羰酰氯;2-(2-甲苯基)异烟酸;

英文别名：

2-(4-Hydroxybenzoyl)benzoic acid;2-(4-hydroxybenzoyl)-benzoicaci;o-(p-hydroxybenzoyl)-benzoicaci;o-(p-hydroxybenzoyl)benzoicacid;phthaleinacid;2-(P-HYDROXYBENZOYL)BENZOIC AC ID;AKOS B028764;2-(4-hydroxybenzoyI)benzoic acid;2-(4-Hydroxy-benzoyl)benzoic acid;2-(2-METHYLPHENYL)-ISONICOTINIC ACID;2-(4-Hydroxy-benzoyl)-benzoesaeure;2-(4-hydroxy-benzoyl)-benzoic acid;4'-Hydroxybenzophenone-2-carboxylic acid;4'-Oxy-benzophenon-carbonsaeure-(2);Hibenzate;Benzoicacid, o-(p-hydroxybenzoyl)- (6CI,7CI,8CI);2-(4'-Hydroxybenzoyl)benzoic acid;4'-Hydroxy-2-benzoylbenzoic acid;NSC 122980;NSC 57609;Phthalein acid;o-(p-Hydroxybenzoyl)benzoic acid;Hybenzoate;Benzoic acid, 2-(4-hydroxybenzoyl)-;2-(4-Hydroxybenzoyl)-Benzoic Acid;BENZOIC ACID, o-(p-HYDROXYBENZOYL)-;Benzoic acid, p-(p-hydroxybenzoyl)-;2-[(4-hydroxyphenyl)carbonyl]benzoic acid;2-(p-Hydroxybenzoyl)benzoic acid;U7255OO1G6;WLN: QVR BVR DQ;3-1;2-(4-hydroxybenzoyl)benzoic acid, AldrichCPR;SCHEMBL63564;STK350538;UNII-U7255OO1G6;CS-W021410;2-(4-Hydroxybenzoyl)benzoicacid;CHEMBL84525;BDBM50145805;2-(4-hydroxybenzoyl)benzoesyre;PS-5274;SR-01000944843-1;F20344;EINECS 201-616-4;LS-37536;MFCD00016507;BRN 2116114;DTXSID0075360;AKOS000313023;NSC-122980;NSC-57609;AI3-22141;NSC57609;AC-494;NSC122980;YGTUPRIZNBMOFV-UHFFFAOYSA-N;W-200566;EN300-230459;Z276118976;HIBENZATE [INN];SR-01000944843;85-57-4;A841367;FT-0631401;3-10-00-04429 (Beilstein Handbook Reference);2-(4-Hydroxybenzoyl)benzoic acid (ACI);Benzoic acid, o-(p-hydroxybenzoyl)- (6CI, 7CI, 8CI);2-(4′-Hydroxybenzoyl)benzoic acid;4′-Hydroxy-2-benzoylbenzoic acid;NS00038987;

标识符

MDL：

MFCD00016507

InChIKey：

YGTUPRIZNBMOFV-UHFFFAOYSA-N

Inchi：

1S/C14H10O4/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,15H,(H,17,18)

SMILES：

O=C(C1C(C(C2C=CC(O)=CC=2)=O)=CC=CC=1)O

BRN：

2116114

2-(4-羟基苯甲酰)苯甲酸(85-57-4)物化性质

实验特性

LogP : 2.32140
PSA : 74.60000
折射率 : 1.5201 (20 C)
沸点 : 512.6°C at 760 mmHg
熔点 : 306-310°C
闪点 : 277.9 °C
颜色与性状 : 白色粉末
密度 : 1.356

计算特性

精确分子量 : 242.05800
氢键供体数量 : 2
氢键受体数量 : 4
可旋转化学键数量 : 3
同位素质量 : 242.057909
重原子数量 : 18
复杂度 : 318
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 2.1
互变异构体数量 : 4
表面电荷 : 0
拓扑分子极性表面积 : 74.6

2-(4-羟基苯甲酰)苯甲酸(85-57-4)安全信息

安全说明： S24/25
危险品标志： Xi
危害声明：H315-H319-H335
警示性声明：P261; P264; P271; P280; P302+P352; P304+P340; P305+P351+P338; P312; P321; P332+P313; P337+P313; P362; P403+P233; P405; P501
储存条件： Store at room temperature
危险类别码： 36
信号词： Warning

2-(4-羟基苯甲酰)苯甲酸(85-57-4)国际标准相关数据

EINECS：

122980

2-(4-羟基苯甲酰)苯甲酸(85-57-4)海关数据

海关编码：

2918990090

海关数据：

中国海关编码：

2918990090

概述：

2918990090. 其他含其他附加含氧基羧酸（包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物）. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%

申报要素：

品名, 成分含量, 用途

Summary：

2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

2-(4-羟基苯甲酰)苯甲酸(85-57-4)推荐厂家更多厂家(42)

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2-(4-羟基苯甲酰)苯甲酸(85-57-4)合成路线

合成路线：1 步

1151-15-1

_100%

85-57-4

反应条件：

1.1 Reagents: Hydrogen bromide Solvents: Acetic acid , Water ; 26 h, 115 - 125 °C

参考文献：

Non-Peptidic Small-Molecule Inhibitors of the Single-Chain Hepatitis C Virus NS3 Protease/NS4A Cofactor Complex Discovered by Structure-Based NMR Screening

Wyss, Daniel F.; et al, Journal of Medicinal Chemistry, 2004, 47(10), 2486-2498

合成路线：1 步

1151-15-1

_70%

85-57-4

反应条件：

1.1 Reagents: Pyridinium chloride ; 5 h, 195 °C

参考文献：

The discovery of 1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-ones as a new class of respiratory syncytial virus (RSV) fusion inhibitors. Part 1

Bond, Silas; et al, Bioorganic & Medicinal Chemistry Letters, 2015, 25(4), 969-975

合成路线：1 步

77-09-8

_100%

85-57-4

参考文献：

Rational Design of Fluorescent Phthalazinone Derivatives for One- and Two-Photon Imaging

Yang, Lingfei; et al, Chemistry - A European Journal, 2016, 22(35), 12363-12370

合成路线：1 步

77-09-8

_92%

85-57-4

反应条件：

1.1 Reagents: Sodium hydroxide , Hydroxyamine hydrochloride Solvents: Water ; 80 °C
1.2 Reagents: Sulfuric acid Solvents: Water ; 100 °C

参考文献：

Rational Design of a Near-Infrared Fluorescent Probe Based on a Pyridazinone Scaffold

Zhou, Tongliang; et al, European Journal of Organic Chemistry, 2017, 2017(22), 3274-3281

合成路线：1 步

77-09-8

_76%

85-57-4

反应条件：

1.1 Reagents: Potassium hydroxide , Hydroxyamine hydrochloride Solvents: Water ; 80 °C
1.2 Reagents: Acetic acid Solvents: Ethanol ; < pH 7, rt
1.3 Reagents: Sulfuric acid Solvents: Water ; 2 h, reflux

参考文献：

Small-Molecule Inhibitors of the MDM2-p53 Protein-Protein Interaction Based on an Isoindolinone Scaffold

Hardcastle, Ian R.; et al, Journal of Medicinal Chemistry, 2006, 49(21), 6209-6221

合成路线：1 步

108-95-2

85-44-9

_55%

85-57-4

反应条件：

1.1 Reagents: Aluminum chloride ; 45 min, rt
1.2 Solvents: Water

参考文献：

An Alternative Method for the Synthesis of γ-Lactones by Using Cesium Fluoride-Celite/Acetonitrile Combination

Mohammed Khan, Khalid; et al, Synthetic Communications, 2003, 33(19), 3435-3453

合成路线：2 步

100-66-3

85-44-9

85-57-4

反应条件：

1.1 Reagents: Aluminum chloride ; 0 °C; 16 h, rt
2.1 Reagents: Pyridinium chloride ; 5 h, 195 °C

参考文献：

The discovery of 1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-ones as a new class of respiratory syncytial virus (RSV) fusion inhibitors. Part 1

Bond, Silas; et al, Bioorganic & Medicinal Chemistry Letters, 2015, 25(4), 969-975

合成路线：2 步

100-66-3

85-44-9

85-57-4

反应条件：

1.1 Solvents: Dichloromethane ; rt → 0 °C
1.2 Reagents: Aluminum chloride ; 0.17 h, 0 °C; 1 h, 0 °C → rt; 16 h, reflux; reflux → rt
1.3 Reagents: Hydrochloric acid Solvents: Water
2.1 Reagents: Hydrogen bromide Solvents: Acetic acid , Water ; 26 h, 115 - 125 °C

参考文献：

Non-Peptidic Small-Molecule Inhibitors of the Single-Chain Hepatitis C Virus NS3 Protease/NS4A Cofactor Complex Discovered by Structure-Based NMR Screening

Wyss, Daniel F.; et al, Journal of Medicinal Chemistry, 2004, 47(10), 2486-2498

合成路线：1 步

193630-25-0

_43%

85-57-4

67217-89-4

反应条件：

1.1 Reagents: Hydroxylamine, sulfate Solvents: Water
1.2 Reagents: Potassium hydroxide Solvents: Water
1.3 Reagents: Acetic acid
1.4 Reagents: Sulfuric acid

参考文献：

3,3-Diarylphthalides. Part I. Friedlaender reaction of 3'-alkylphenolphthaleins

Ruminski, J. K., Polish Journal of Chemistry, 1997, 71(7), 908-914

合成路线：1 步

854-76-2

_41%

85-57-4

51671-72-8

反应条件：

1.1 Reagents: Hydroxylamine, sulfate Solvents: Water
1.2 Reagents: Potassium hydroxide Solvents: Water
1.3 Reagents: Acetic acid
1.4 Reagents: Sulfuric acid

参考文献：

3,3-Diarylphthalides. Part I. Friedlaender reaction of 3'-alkylphenolphthaleins

Ruminski, J. K., Polish Journal of Chemistry, 1997, 71(7), 908-914

合成路线：1 步

193630-26-1

_33%

85-57-4

83938-70-9

反应条件：

1.1 Reagents: Hydroxylamine, sulfate Solvents: Water
1.2 Reagents: Potassium hydroxide Solvents: Water
1.3 Reagents: Acetic acid
1.4 Reagents: Sulfuric acid

参考文献：

3,3-Diarylphthalides. Part I. Friedlaender reaction of 3'-alkylphenolphthaleins

Ruminski, J. K., Polish Journal of Chemistry, 1997, 71(7), 908-914

合成路线：1 步

_22%

反应条件：

1.1 Reagents: Aluminum chloride Solvents: 1,1,2,2-Tetrachloroethane ; rt; 24 h, 120 °C
1.2 Reagents: Sodium hydroxide Solvents: Water

参考文献：

A step further in the discovery of phthalein derivatives as thymidylate synthase inhibitors

Calo, Samuele; et al, ARKIVOC (Gainesville, 2004, (5), 382-396

合成路线：1 步

1401216-78-1

85-57-4

108-46-3

反应条件：

1.1 Reagents: Potassium hydroxide Solvents: Water ; 3 h, 250 °C
1.2 Reagents: Hydrochloric acid Solvents: Water

参考文献：

Studies on synthetic and structural characterization of new fluorine substituted phthalides of pharmaceutical interest

Chamoli, Tanu; et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 2012, 27(5), 748-757

合成路线：2 步

反应条件：

1.1 Catalysts: Sulfuric acid ; 110 °C; 11 h, 110 - 120 °C
2.1 Reagents: Potassium hydroxide Solvents: Water ; 3 h, 250 °C
2.2 Reagents: Hydrochloric acid Solvents: Water

参考文献：

Studies on synthetic and structural characterization of new fluorine substituted phthalides of pharmaceutical interest

Chamoli, Tanu; et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 2012, 27(5), 748-757

合成路线：3 步

1401216-79-2

85-57-4

108-46-3

反应条件：

1.1 Reagents: Potassium hydroxide Solvents: Water ; 3 h, 250 °C
1.2 Reagents: Hydrochloric acid Solvents: Water
2.1 Catalysts: Sulfuric acid ; 110 °C; 11 h, 110 - 120 °C
3.1 Reagents: Potassium hydroxide Solvents: Water ; 3 h, 250 °C
3.2 Reagents: Hydrochloric acid Solvents: Water

参考文献：

Studies on synthetic and structural characterization of new fluorine substituted phthalides of pharmaceutical interest

Chamoli, Tanu; et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 2012, 27(5), 748-757

合成路线：3 步

反应条件：

1.1 Catalysts: Aluminum chloride ; 40 - 50 °C; 5 h, 100 °C; overnight, rt
1.2 Reagents: Hydrochloric acid Solvents: Water ; 0 °C
2.1 Catalysts: Sulfuric acid ; 110 °C; 11 h, 110 - 120 °C
3.1 Reagents: Potassium hydroxide Solvents: Water ; 3 h, 250 °C
3.2 Reagents: Hydrochloric acid Solvents: Water

参考文献：

Studies on synthetic and structural characterization of new fluorine substituted phthalides of pharmaceutical interest

Chamoli, Tanu; et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 2012, 27(5), 748-757

合成路线：1 步

反应条件：

1.1 Catalysts: 12-Tungstophosphoric acid ; 3 h, 423 K

参考文献：

MCM-41 Supported Phosphotungstic Acid for the Hydroxyalkylation of Phenol to Phenolphthalein

Jha, Ajay; et al, Industrial & Engineering Chemistry Research, 2012, 51(10), 3916-3922

2-(4-羟基苯甲酰)苯甲酸(85-57-4)相关文献

1. Phenol oxidation mechanisms. A search for phenoxylium intermediates
D. G. Hewitt J. Chem. Soc. C 1971 1750
2. Mechanism of bleaching by peroxides. Part 1.—Kinetics of bleaching of phenolphthalein by hydrogen peroxide at high pH
Katherine M. Thompson,William P. Griffith,Michael Spiro J. Chem. Soc. Faraday Trans. 1993 89 1203
3. Half a grid is better than no grid: competition between 2,2′:6′,2′′-terpyridine and 3,6-di(pyrid-2-yl)pyridazine for copper(ii)
Edwin C. Constable,Silvio Decurtins,Catherine E. Housecroft,Tony D. Keene,Cornelia G. Palivan,Jason R. Price,Jennifer A. Zampese Dalton Trans. 2010 39 2337
4. Group 9 and 10 complexes with the bidentate di(1H-indazol-1-yl)methane and di(2H-indazol-2-yl)methane ligands: synthesis and structural characterization
Carina Santos,Margarita Gómez,Eleuterio álvarez,Jean Ngoune,Fabio Marchetti,Riccardo Pettinari,Claudio Pettinari New J. Chem. 2016 40 5695
5. Comparison of molybdenum and rhenium oxo bis-pyrazine-dithiolene complexes – in search of an alternative metal centre for molybdenum cofactor models
Nicolas Chrysochos,Mohsen Ahmadi,Stefan Wahlefeld,Yvonne Rippers,Ingo Zebger,Maria Andrea Mroginski,Carola Schulzke Dalton Trans. 2019 48 2701
6. Stereoselectivity and generality of the palladium-catalysed cyclopropanation of α,β-unsaturated carboxylic acids derivatized with Oppolzer's sultam
Jerk Vallg?rda,Ulf Appelberg,Ingeborg Cs?regh,Uli Hacksell J. Chem. Soc. Perkin Trans. 1 1994 461

2-(4-羟基苯甲酰)苯甲酸(85-57-4)参考资料

Beilstein：

H187146

PubChem CID：

6814

2-(4-羟基苯甲酰)苯甲酸(85-57-4) MSDS

基础信息

Material Safety Data Sheet

Section 1. Identi?cation of the substance
Product Name: 2-(4-Hydroxybenzoyl)benzoic acid
Synonyms:

Section 2. Hazards identi?cation
Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
Ingredient name: 2-(4-Hydroxybenzoyl)benzoic acid
CAS number: 85-57-4

Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
    ?ushing of the eyes by separating the eyelids with ?ngers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

Section 5. Fire ?ghting measures
    In the event of a ?re involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.

Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator
    Hand precaution:        Wear suitable gloves/gauntlets
    Skin protection:        Wear suitable protective clothing
    Eye protection:        Wear suitable eye protection
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.

Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly quali?ed
    in the handling and use of potentially hazardous chemicals, who should take into account the ?re,
    health and chemical hazard data given on this sheet.
    Store in closed vessels.
    Storage:

Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

Section 9. Physical and chemical properties
    Appearance:        Not speci?ed
    Boiling point:        No data
    No data
    Melting point:
    Flash point:        No data
    Density:        No data
    Molecular formula:        C14H10O4
    Molecular weight:        242.2

Section 10. Stability and reactivity
    Conditions to avoid: Heat, ?ames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide.

Section 11. Toxicological information
No data.

Section 12. Ecological information
No data.

Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

Section 14. Transportation information
Non-harzardous for air and ground transportation.

Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.

SECTION 16 - ADDITIONAL INFORMATION
N/A