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

• ChemBase ID: 44744
• Molecular Formular: C9H7ClOS
• Molecular Mass: 198.66928
• Monoisotopic Mass: 197.99061352
• SMILES: s1c2c(cc1CO)ccc(c2)Cl
• Canonical SMILES: OCc1cc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C9H7ClOS/c10-7-2-1-6-3-8(5-11)12-9(6)4-7/h1-4,11H,5H2
• InChIKey: VGQQRAFINZGCNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-1-benzothiophen-2-yl)methanol
• IUPAC Traditional name: (6-chloro-1-benzothiophen-2-yl)methanol
• Synonyms: (6-Chloro-1-benzothiophen-2-yl)methanol

Database IDs

• MDL Number: MFCD11841049
• PubChem SID: 162049507
• PubChem CID: 36995598

CALCULATED PROPERTIES

• Acid pKa: 14.362532
• 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: 20.813211 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%