5689-33-8 (3-(氰基甲基)苯甲酸,3-(Cyanomethyl)benzoic acid)

CAS号:
5689-33-8
中文名称:
3-(氰基甲基)苯甲酸
英文名称:
3-(Cyanomethyl)benzoic acid
分子式:
C9H7NO2
分子量:
161.157382249832

3-(氰基甲基)苯甲酸(5689-33-8)名称与标识符

名称

中文别名:
3-(氰基甲基)苯甲酸;3-氰甲基苯甲酸;坎地沙坦N2-葡萄糖醛酸苷;酮基布洛芬杂质H(EP) 标准品;酮洛芬杂质H;3-羧基苯乙腈;
英文别名:
3-(Cyanomethyl)benzoic acid;m-(Cyanomethyl)benzoic acid;Benzoic acid, 3-(cyanomethyl)-;3-(Cyanomethyl)BenzoicAcid;J7V17Q435V;3-Carboxyphenylacetonitrile;Ketoprofen impurity H [EP];m-Toluic acid, alpha-cyano-;PubChem16897;3-cyanomethylbenzoic acid;DATIHVJZEPOWPT-UHFFFAOYSA-N;BBL100308;STL553930;RP22407;SY0214;DB-021702;KETOPROFEN IMPURITY H [EP IMPURITY];5689-33-8;SY021474;Ketoprofen Impurity H;DTXSID00205412;AKOS000102008;Z274531452;M-TOLUIC ACID, .ALPHA.-CYANO-;KETOPROFEN IMPURITY H (EP IMPURITY);FS-3057;MFCD08234486;UNII-J7V17Q435V;3-(Cyanomethyl)benzoic Acid; Ketoprofen Imp. H (EP); Ketoprofen Impurity H;AE-562/43460679;CS-0128988;Q27281323;SCHEMBL2705263;J-510851;EN300-41853;DTXCID00127903;

标识符

MDL:
MFCD08234486
InChIKey:
DATIHVJZEPOWPT-UHFFFAOYSA-N
Inchi:
1S/C9H7NO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,4H2,(H,11,12)
SMILES:
OC(C1=CC=CC(CC#N)=C1)=O

3-(氰基甲基)苯甲酸(5689-33-8)物化性质

实验特性

  • LogP : 1.45088
  • PSA : 61.09000
  • 沸点 : 371.6±25.0 °C at 760 mmHg
  • 熔点 : 175-176 ºC (ethanol, 25% )
  • 蒸气压 : 0.0±0.9 mmHg at 25°C
  • 闪点 : 178.6±23.2 °C
  • 溶解度 : 微溶 (3.2 g/L) (25 ºC),
  • 密度 : 1.257±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 161.04800
  • 氢键供体数量 : 1
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 2
  • 同位素质量 : 161.047678466g/mol
  • 重原子数量 : 12
  • 复杂度 : 216
  • 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) : 1.3
  • 拓扑分子极性表面积 : 61.1

3-(氰基甲基)苯甲酸(5689-33-8)海关数据

海关编码:
2926909090
海关数据:

中国海关编码:

2926909090

概述:

2926909090 其他腈基化合物. 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

Summary:

HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

3-(氰基甲基)苯甲酸(5689-33-8)推荐厂家 更多厂家(33)

公司名称手机号/电话联系人QQ微信询单
上海吉至生化科技有限公司 18117592386
021-57481218
吉至试剂 3007522982
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深圳菲斯生物科技有限公司 18925202235周美娇 2850179284
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湖北扬信医药科技有限公司 13092795037
0714-3996388
熊磊 3003473323
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湖北扬信医药科技有限公司 18071854684
0714-3999001
程舒畅 2885409691
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南京望知星医药科技有限公司 18569809817廖凯 3007551076
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西安德而塔生物科技有限公司 18133906270
18133906270
张女士 2590956145
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西安德而塔生物科技有限公司 18133906270
18133906270
张女士 2590956145
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上海一基实业有限公司 13311756052
021-60526763 13311756052 13311756131
胡经理 2355265332
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上海一基实业有限公司 13311756131
021-60548336 QQ:2355265332 QQ:2851717387
胡经理 2355265332
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铼博(上海)生化科技有限公司 13311756052
021-60536361 13311756052 13311756131
张经理 2851717387
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3-(氰基甲基)苯甲酸(5689-33-8)参考资料

Reaxys RN:
PubChem CID:

3-(氰基甲基)苯甲酸(5689-33-8) MSDS

基础信息

  Material Safety Data Sheet

Section 1. Identi?cation of the substance
    Product Name:      3-(Cyanomethyl)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:        3-(Cyanomethyl)benzoic acid    
    CAS number:        5689-33-8    

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:        C9H7NO2    
    Molecular weight:        161.2    

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

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