Basic information
- CAS
35212-95-4- Standard SMILES
COC(=O)c1cc2c(Cl)cccc2s1- InChIKey
CKXPDFHEOUVFRD-UHFFFAOYSA-N- Molecular formula
- C10H7ClO2S
- Average molar mass
- 226.68 g/mol
- Monoisotopic mass
- 225.98552814
Names & identifiers
- Preferred name
- Methyl 4-chloro-1-benzothiophene-2-carboxylate
- IUPAC
- methyl 4-chloro-1-benzothiophene-2-carboxylate
- English name
- 4-Chloro-benzo[b]thiophene-2-carboxylic acid methyl ester
- Molecular formula
- C10H7ClO2S
- Molecular weight
- 226.68
Names & synonyms
35212-95-4Methyl 4-chlorobenzo[b]thiophene-2-carboxylateMethyl 4-chloro-1-benzothiophene-2-carboxylate4-Chloro-benzo[b]thiophene-2-carboxylic acid methyl esterMFCD073715464-Chlorobenzo[b]thiophene-2-carboxylic acid methyl esterBenzo[b]thiophene-2-carboxylic acid, 4-chloro-, methyl esterMethyl4-chlorobenzo[b]thiophene-2-carboxylateTrimethadione Impurity 7SCHEMBL828439DTXSID10625900CKXPDFHEOUVFRD-UHFFFAOYSA-N
Show more names
4-chlorobenzothiophene-2-carboxylic acid methyl ester4-chloro-2-benzothiophenecarboxylic acid methyl ester
Benzo[b]thiophene-2-carboxylicacid, 4-chloro-, methyl esterALBB-028253SBB097045AKOS005071537SB36782SY229653DB-069168methyl 4-chlorobenzothiophene-2-carboxylate
Database identifiers
- CAS
35212-95-4- PubChem CID
- 22473622
- DTXSID
DTXSID10625900- Nikkaji
- J3.095.518H
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 54.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- Melting point
- 95 · 95-97°
- Boiling point
- 338.7 · 338.7±22.0 °C(Predicted)
- Density
- 1.391 · 1.391±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C10H7ClO2S/c1-13-10(12)9-5-6-7(11)3-2-4-8(6)14-9/h2-5H,1H3
- InChIKey
- CKXPDFHEOUVFRD-UHFFFAOYSA-N
- SMILES
- C12=CC=CC(Cl)=C1C=C(C(OC)=O)S2
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HazardClass
- IRRITANT
- HS Code
- 2934999090 · 2934999090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesMethyl 4-Chlorobenzo[b]thiophene-2-carboxylate is a reactant in the synthesis of novel tachykinin NK2 receptor antagonists.
Upstream & downstream products
Upstream raw materials
Suppliers40 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
菏泽博纳医药科技有限公司15865805009 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
上海敏寒医药科技有限公司17612188245 · [email protected]
杭州噻伏新材料科技有限公司0571-86113725 15372021306
成都遨帆医药科技有限公司15281070185; 13038283958
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
阳谷荣科商贸有限公司15863541132 · [email protected]
郑州为易化工产品有限公司0371-88888888 qq272369594;2159423853qq · [email protected]
上海任跃化学科技有限公司021-62219190; 18321139117 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
菏泽星达医药科技有限公司13583079096 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
郑州艾克姆化工有限公司0371-0371-55629727 13323845623 · [email protected]
湖北扬信医药科技有限公司15374522761 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
河南阿尔法化工有限公司0371-55051623 18137891487 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
上海智乾生物科技有限公司[email protected]
常州千艾生物科技有限公司051915240519135 13961152745 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
四川逆凡至简生物医药科技有限公司15281070185 · [email protected]
四川铂友生物科技有限公司（原四川佰朋）028-65791793 18140026355 · [email protected]
上海恬枫生物科技有限公司18717800556 · [email protected]
山东煜昌药业有限公司531-87153728 13805401165 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +8619957148339 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海锐谱医药科技有限公司15895968936 · [email protected]
江苏新素新材料有限公司0512-66387919 15251950002 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]
Related reactions
7 records
Compound notes
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