5-chloro-1-benzothiophene

• ChemBase ID: 67338
• Molecular Formular: C8H5ClS
• Molecular Mass: 168.6433
• Monoisotopic Mass: 167.98004884
• SMILES: c1cc2c(s1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)ccs2
• InChI: InChI=1S/C8H5ClS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H
• InChIKey: SNYURIHMNFPQFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-benzothiophene
• IUPAC Traditional name: 5-chloro-1-benzothiophene
• Synonyms: 5-Chlorobenzothiophene

Database IDs

• CAS Number: 20532-33-6
• MDL Number: MFCD00055623
• PubChem SID: 162033073
• PubChem CID: 11309754

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4533153
• LogD (pH = 7.4): 3.4533153
• Log P: 3.4533153
• Molar Refractivity: 44.2029 cm^3
• Polarizability: 18.354128 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%