Methyl 3-chloro-6-methoxybenzo[b]thiophene-2-carboxylate
Basic information
- CAS
59812-35-0- Standard SMILES
COC(=O)c1sc2cc(OC)ccc2c1Cl- InChIKey
ATKSLUFVEFYPFU-UHFFFAOYSA-N- Molecular formula
- C11H9ClO3S
- Average molar mass
- 256.71 g/mol
- Monoisotopic mass
- 255.996093
Names & identifiers
- Preferred name
- Methyl 3-chloro-6-methoxybenzo[b]thiophene-2-carboxylate
- IUPAC
- methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
- English name
- METHYL 3-CHLORO-6-METHOXYBENZO[B]THIOPHENE-2-CARBOXYLATE
- Molecular formula
- C11H9ClO3S
- Molecular weight
- 256.71
Names & synonyms
59812-35-0methyl 3-chloro-6-methoxybenzo[b]thiophene-2-carboxylatemethyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylateMFCD00620636ST50775739starbld0019590Oprea1_095974Oprea1_532128CBDivE_015285SCHEMBL8412494DTXSID80353844Methyl 6-Methoxy-3-Chlorobenzo[b]thiophene-2-Carboxylate
Show more names
Benzo[b]thiophene-2-carboxylic acid, 3-chloro-6-methoxy-, methyl esterJR-8049, Methyl 3-chloro-6-methoxybenzo[b]thiophene-2-carboxylate, 97%
ATKSLUFVEFYPFU-UHFFFAOYSA-NHMS1581A07AKOS000805791CCG-195211CS-0361821G61795SR-01000204665SR-01000204665-1
Database identifiers
- CAS
59812-35-0- PubChem CID
- 755545
- DTXSID
DTXSID80353844
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 63.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 274
Physicochemical properties
- form
- crystalline solid
- color
- Off-white to faint yellow
- InChI
- 1S/C11H9ClO3S/c1-14-6-3-4-7-8(5-6)16-10(9(7)12)11(13)15-2/h3-5H,1-2H3
- InChIKey
- ATKSLUFVEFYPFU-UHFFFAOYSA-N
- SMILES
- COC1=CC(S2)=C(C(Cl)=C2C(OC)=O)C=C1
- UNSPSC Code
- 12352101 · 12352101
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H317-H319
- Precautionary statements
- 280 · P280-P302+P352-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- HS Code
- 2934999090 · 2934999090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
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
- wgk
- WGK 3
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H317-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
- Precautionary statements
- P280-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
6 records
Compound notes
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