90347-66-3 (3-碘-4-甲基苯甲酸甲酯,Methyl 3-iodo-4-methylbenzoate)

3-碘-4-甲基苯甲酸甲酯(90347-66-3)名称与标识符

名称

中文别名:
3-碘-4-甲基苯甲酸甲酯;3-碘-4-甲基苯甲酸甲酯,METHYL 3-IODO-4-METHYLBENZOATE;Methyl 3-Iodo-4-methylbenzoate 3-碘-4-甲基苯甲酸甲酯;甲基 3-碘-4-甲基苯甲酸甲酯;3-碘对甲苯酸甲酯;
英文别名:
Methyl 3-iodo-4-methylbenzoate;3-Iodo-4-methylbenzoic Acid Methyl Ester;3-Iodo-p-toluic Acid Methyl Ester;Methyl 3-Iodo-p-toluate;Methyl-3-Iodo-4-Methylbenzoate;Benzoic acid, 3-iodo-4-methyl-, methyl ester;2-Iodo-4-(methoxycarbonyl)toluene;METHYL3-IODO-4-METHYLBENZOATE;3-Iodo-4-methylbenzoic acidmethyl ester;KSC495M1R;NKMHAOTZPFVSPC-UHFFFAOYSA-N;3-Jod-4-methylbenzoesauremethylester;SBB068078;CL8556;R;p-Toluic acid, 3-iodo-, methyl ester (7CI);Methyl 3-iodo-4-methylbenzoic acid;90347-66-3;p-Toluic acid, 3-iodo-, methyl ester;Methyl 3-Iodo-4-Methyl-Benzoate;3-iodo-4-methyl-benzoic acid methyl ester;8WLV4P4HCA;DB-008632;AC-22956;CS-0007663;MFCD00230583;3-Iodo-4-methyl benzoic acid methyl ester;SCHEMBL1232173;PS-7246;SY012267;DTXSID80545045;EN300-1241730;M2694;AKOS015852340;

标识符

MDL:
MFCD00230583
InChIKey:
NKMHAOTZPFVSPC-UHFFFAOYSA-N
Inchi:
1S/C9H9IO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
SMILES:
O=C(C1C=C(I)C(C)=CC=1)OC

3-碘-4-甲基苯甲酸甲酯(90347-66-3)物化性质

实验特性

  • LogP : 2.38620
  • PSA : 26.30000
  • 折射率 : 1.5975
  • 水溶性 : Not miscible or difficult to mix with water.
  • 沸点 : 302.9℃ at 760 mmHg
  • 熔点 : 35°C
  • 闪点 : 137℃
  • 颜色与性状 : 无色至黄色的液体
  • 溶解性 : 不能拌和或难以拌和于水
  • 敏感性 : Light Sensitive
  • 密度 : 1.666

计算特性

  • 精确分子量 : 275.96500
  • 氢键供体数量 : 0
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 2
  • 同位素质量 : 275.96473g/mol
  • 重原子数量 : 12
  • 复杂度 : 170
  • 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) : 2.8
  • 互变异构体数量 : 3
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 26.3

3-碘-4-甲基苯甲酸甲酯(90347-66-3)海关数据

海关编码:
2916399090
海关数据:

中国海关编码:

2916399090

概述:

2916399090 其他芳香一元羧酸. 增值税率:17.0% 退税率:9.0% 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, 丙烯酸、丙烯酸盐或酯应报明包装

Summary:

2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

3-碘-4-甲基苯甲酸甲酯(90347-66-3)推荐厂家 更多厂家(55)

3-碘-4-甲基苯甲酸甲酯(90347-66-3)合成路线

合成路线:1 步
反应条件:
参考文献:
C3 Halogen and C8'' Substituents on Stilbene Arotinoids Modulate Retinoic Acid Receptor Subtype Function
Alvarez, Susana; Khanwalkar, Harshal; Alvarez, Rosana; Erb, Cathie; Martinez, Claudio; et al, ChemMedChem, 2009, 4(10), 1630-1640
合成路线:1 步
反应条件:
参考文献:
Selective Oxidation of Alcohols to Esters Using Heterogeneous Co3O4-N@C Catalysts under Mild Conditions
Jagadeesh, Rajenahally V.; Junge, Henrik; Pohl, Marga-Martina; Radnik, Joerg; Brueckner, Angelika; et al, Journal of the American Chemical Society, 2013, 135(29), 10776-10782
合成路线:1 步
反应条件:
参考文献:
Design, Synthesis, and Structure-Activity Relationship Studies of 3-(Phenylethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine Derivatives as a New Class of Src Inhibitors with Potent Activities in Models of Triple Negative Breast Cancer
Zhang, Chun-Hui; Zheng, Ming-Wu; Li, Ya-Ping; Lin, Xing-Dong; Huang, Mei; et al, Journal of Medicinal Chemistry, 2015, 58(9), 3957-3974
合成路线:1 步
反应条件:
参考文献:
The Use of Palladium Catalysis for the Formation of Fused Aromatic Compounds and for the Diastereoselective Formate Reduction of Allylic Carbonates
Paquin, Jean-Francois, 2004, , ,
合成路线:1 步
反应条件:
参考文献:
Palladium-Catalyzed Sequential Alkylation-Alkenylation Reactions and Their Application to the Synthesis of Fused Aromatic Rings
Lautens, Mark; Paquin, Jean-Francois; Piguel, Sandrine; Dahlmann, Marc, Journal of Organic Chemistry, 2001, 66(24), 8127-8134
合成路线:1 步
反应条件:
参考文献:
Rapid synthesis of Abelson tyrosine kinase inhibitors using click chemistry
Kalesh, Karunakaran A.; Liu, Kai; Yao, Shao Q., Organic & Biomolecular Chemistry, 2009, 7(24), 5129-5136
合成路线:1 步
反应条件:
参考文献:
Enantiomerically Pure Axially Chiral Aminocarbene Complexes of Chromium
Meca, Ludek; Cisarova, Ivana; Drahonovsky, Dusan; Dvorak, Dalimil, Organometallics, 2008, 27(8), 1850-1858
合成路线:1 步
反应条件:
参考文献:
Solvolysis of 2-chloro-2(3,4-disubstituted) phenylpropanes: Validity of Hammett-Brown σ+ constants in assessing additive effects of substituents
Taha, Ahmed A., International Journal of Chemical Kinetics, 2012, 44(8), 514-523
合成路线:1 步
反应条件:
参考文献:
Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2-a]pyrazin-3-ylethynyl)-4-isopropyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide as a Dual Inhibitor of Discoidin Domain Receptors 1 and 2
Wang, Zhen; Zhang, Yali; Pinkas, Daniel M.; Fox, Alice E.; Luo, Jinfeng; et al, Journal of Medicinal Chemistry, 2018, 61(17), 7977-7990

3-碘-4-甲基苯甲酸甲酯(90347-66-3)参考资料

Reaxys RN:
2575648
Beilstein:
MFCD00230583
PubChem CID:

3-碘-4-甲基苯甲酸甲酯(90347-66-3) MSDS

基础信息

  Material Safety Data Sheet

Section 1. Identi?cation of the substance
  methyl 3-iodo-4-methylbenzoate
    Product Name:
    Synonyms:

Section 2. Hazards identi?cation
    Harmful by inhalation, in contact with skin, and if swallowed.
    H315:        Causes skin irritation    
    H319:        Causes serious eye irritation    
    P280:        Wear protective gloves/protective clothing/eye protection/face protection    
    P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
    and easy to do – continue rinsing
    P362:        Take off contaminated clothing and wash before reuse    
    P321:        Speci?c treatment (see on this label)    
    P332+P313:        If skin irritation occurs: Get medical advice/attention    
    P337+P313:        If eye irritation persists get medical advice/attention    

Section 3. Composition/information on ingredients.
    methyl 3-iodo-4-methylbenzoate
    Ingredient name:
    CAS number:        90347-66-3    

Section 4. First aid measures
    Immediately wash skin with copious amounts of water for at least 15 minutes while removing
    Skin contact:
    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.    
    Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
    Ingestion:

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.
    Storage:        Store in closed vessels, refrigerated.    

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
    Not speci?ed
    Appearance:
    Boiling point:        No data    
    Melting point:        No data    
    Flash point:        No data    
    Density:        No data    
    Molecular formula:        C9H9IO2    
    Molecular weight:        276.1    

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

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