Basic information
- CAS
3133-81-1- Standard SMILES
COC(=O)c1sc2ccccc2c1C- InChIKey
FDBXIMKCWBPTDG-UHFFFAOYSA-N- Molecular formula
- C11H10O2S
- Average molar mass
- 206.26 g/mol
- Monoisotopic mass
- 206.04015073
Names & identifiers
- Preferred name
- Methyl 3-methylbenzo[b]thiophene-2-carboxylate
- IUPAC
- methyl 3-methyl-1-benzothiophene-2-carboxylate
- English name
- methyl 3-methylbenzothiophene-2-carboxylate
- Molecular formula
- C11H10O2S
- Molecular weight
- 206.26
Names & synonyms
methyl 3-methylbenzo[b]thiophene-2-carboxylate3133-81-1methyl 3-methyl-1-benzothiophene-2-carboxylatemethyl 3-methylbenzothiophene-2-carboxylateMFCD026831103-methyl-benzo[b]thiophene-2-carboxylic acid methyl esterMETHYL 3-METHYLBENZO(B)THIOPHENE-2-CARBOXYLATENSC108971SCHEMBL1031488DTXSID20296367FDBXIMKCWBPTDG-UHFFFAOYSA-NAKOS017279734
Show more names
Benzo[b]thiophene-2-carboxylic acid,3-methyl-,methyl ester
NSC-108971AS-42409SY101083CS-0063188ST50407419methyl 3-methylbenzo[b]thiophen-2-carboxylatemethyl3-methylbenzo[b]thiophene-2-carboxylateF603498
Database identifiers
- CAS
3133-81-1- PubChem CID
- 268658
- DTXSID
DTXSID20296367
Properties
Computed structural properties
- XLogP
- 3.5
- 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
- 229
Physicochemical properties
- Melting point
- 102 · 102-105°C
- Boiling point
- 313 · 313.0±22.0 °C(Predicted)
- Density
- 1.233 · 1.233±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P330
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P330
Chemistry & industry
Suppliers26 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
苏州启航生物科技有限公司18151111370
北京伊诺凯科技有限公司15652467323 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
合肥钼凯医药科技有限公司18130062233 · [email protected]
苏州诺欧曼生物科技有限公司15026866316 · [email protected]
Related reactions
6 records
Compound notes
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