7-chloro-3-methyl-1-benzothiophene

• ChemBase ID: 87195
• Molecular Formular: C9H7ClS
• Molecular Mass: 182.66988
• Monoisotopic Mass: 181.9956989
• SMILES: s1c2c(cccc2c(c1)C)Cl
• Canonical SMILES: Cc1csc2c1cccc2Cl
• InChI: InChI=1S/C9H7ClS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-5H,1H3
• InChIKey: PIURQZBTTSWWOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-methyl-1-benzothiophene
• IUPAC Traditional name: 7-chloro-3-methyl-1-benzothiophene
• Synonyms: 7-Chloro-3-methylbenzothiophene; 7-Chloro-3-methylbenzo[b]thiophene; 7-Chloro-3-methyl-1-benzothiophene

Database IDs

• CAS Number: 17514-68-0
• MDL Number: MFCD07787491
• PubChem SID: 162074311
• PubChem CID: 20242118

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9667368
• LogD (pH = 7.4): 3.9667368
• Log P: 3.9667368
• Molar Refractivity: 49.2441 cm^3
• Polarizability: 20.136127 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - C369380

Intermediate in the preparation of imidazole antifungal agents.

REFERENCES

• Nussbaumer, P. et al.; J. Med. Chem. 34, 65 (1991)