(5-chloro-1-benzothiophen-3-yl)methanol

• ChemBase ID: 80457
• Molecular Formular: C9H7ClOS
• Molecular Mass: 198.66928
• Monoisotopic Mass: 197.99061352
• SMILES: s1cc(c2cc(ccc12)Cl)CO
• Canonical SMILES: OCc1csc2c1cc(Cl)cc2
• InChI: InChI=1S/C9H7ClOS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,11H,4H2
• InChIKey: PUSCUZZEDIEHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1-benzothiophen-3-yl)methanol
• IUPAC Traditional name: (5-chloro-1-benzothiophen-3-yl)methanol
• Synonyms: (5-chloro-1-benzothiophen-3-yl)methanol

Database IDs

• CAS Number: 306934-93-0
• MDL Number: MFCD02677741
• PubChem SID: 162067577
• PubChem CID: 2776136

CALCULATED PROPERTIES

• Acid pKa: 14.850526
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6859655
• LogD (pH = 7.4): 2.6859655
• Log P: 2.6859655
• Molar Refractivity: 51.0188 cm^3
• Polarizability: 20.808523 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%