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

• ChemBase ID: 118667
• Molecular Formular: C9H7ClOS
• Molecular Mass: 198.66928
• Monoisotopic Mass: 197.99061352
• SMILES: c1(c(c2c(s1)cccc2)Cl)CO
• Canonical SMILES: OCc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C9H7ClOS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4,11H,5H2
• InChIKey: CPGKUHFGNJQXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-1-benzothiophen-2-yl)methanol
• IUPAC Traditional name: (3-chloro-1-benzothiophen-2-yl)methanol
• Synonyms: (3-chloro-1-benzothien-2-yl)methanol

Database IDs

• CAS Number: 124168-55-4
• MDL Number: MFCD03229984
• PubChem SID: 162099218
• PubChem CID: 821965

CALCULATED PROPERTIES

• Acid pKa: 14.102363
• 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: 20.840586 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Partition Coefficient: 2.835
• Hydrophobicity(logP): 2.889

Product Information

• Purity: 95%; 95+%