3-(Chloromethyl)benzo(b)thiophene
Basic information
- CAS
3216-47-5- Standard SMILES
ClCc1csc2ccccc12- InChIKey
JIXGRXJTSCZWNB-UHFFFAOYSA-N- Molecular formula
- C9H7ClS
- Average molar mass
- 182.67 g/mol
- Monoisotopic mass
- 181.9956989
Names & identifiers
- Preferred name
- 3-(Chloromethyl)benzo(b)thiophene
- IUPAC
- 3-(chloromethyl)-1-benzothiophene
- English name
- 2-Chloro-3-methylbenzo(b)thiophene
- Molecular formula
- C9H7ClS
- Molecular weight
- 182.67
Names & synonyms
3-(Chloromethyl)benzo[b]thiophene3-(chloromethyl)-1-benzothiophene3216-47-53-(Chloromethyl)benzo(b)thiophene48GAW2Q2G8DTXSID80185945EINECS 221-732-9BENZO(B)THIOPHENE, 3-(CHLOROMETHYL)-RefChem:92589DTXCID20108436221-732-93-Chloromethyl-benzo[b]thiophene
Show more names
2-Chloro-3-methylbenzo(b)thiopheneBenzo[b]thiophene, 3-(chloromethyl)-
3-chloromethylbenzo[b]thiopheneUNII-48GAW2Q2G83-(chloromethyl)benzothiopheneSCHEMBL2537423SCHEMBL31363563-chlorome-thylbenzo[b]thiophene3-(chloromethyl)-benzo[b]thiopheneAKOS005216592
Database identifiers
- CAS
3216-47-5- PubChem CID
- 76680
- DTXSID
DTXSID80185945- UNII
- 48GAW2Q2G8
- EC Number
- 221-732-9
- Nikkaji
- J262.319F
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 40 °C · 40 °C
- Boiling point
- 129 · 129-131 °C(Press: 5.0 Torr)
- Density
- 1.298 · 1.298±0.06 g/cm3(Predicted)
- FDA UNII
- 48 GAW2Q2G8 · 48GAW2Q2G8
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
6 records
Compound notes
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