(4-chloro-1-benzothiophen-2-yl)methanol

• ChemBase ID: 44760
• Molecular Formular: C9H7ClOS
• Molecular Mass: 198.66928
• Monoisotopic Mass: 197.99061352
• SMILES: c12c(sc(c1)CO)cccc2Cl
• Canonical SMILES: OCc1sc2c(c1)c(Cl)ccc2
• InChI: InChI=1S/C9H7ClOS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4,11H,5H2
• InChIKey: LKONFPJHMRSPAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-1-benzothiophen-2-yl)methanol
• IUPAC Traditional name: (4-chloro-1-benzothiophen-2-yl)methanol
• Synonyms: (4-Chloro-1-benzothiophen-2-yl)methanol

Database IDs

• CAS Number: 216575-42-7
• MDL Number: MFCD11841059
• PubChem SID: 162049523
• PubChem CID: 40148105

CALCULATED PROPERTIES

• Acid pKa: 14.345333
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.818405
• LogD (pH = 7.4): 2.818405
• Log P: 2.818405
• Molar Refractivity: 50.8029 cm^3
• Polarizability: 20.821981 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%