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

• ChemBase ID: 51465
• Molecular Formular: C9H7ClOS
• Molecular Mass: 198.66928
• Monoisotopic Mass: 197.99061352
• SMILES: s1c(cc2c1ccc(c2)Cl)CO
• Canonical SMILES: OCc1cc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C9H7ClOS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4,11H,5H2
• InChIKey: FCOZSABHIQGAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1-benzothiophen-2-yl)methanol
• IUPAC Traditional name: (5-chloro-1-benzothiophen-2-yl)methanol
• Synonyms: (5-Chloro-1-benzothiophen-2-yl)methanol

Database IDs

• CAS Number: 13771-71-6
• MDL Number: MFCD12032278
• PubChem SID: 162056228
• PubChem CID: 23340421

CALCULATED PROPERTIES

• Acid pKa: 14.367636
• 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: 20.811348 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%