[3-(chloromethyl)phenyl]methanol

• ChemBase ID: 180524
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: C(O)c1cc(ccc1)CCl
• Canonical SMILES: OCc1cccc(c1)CCl
• InChI: InChI=1S/C8H9ClO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,5-6H2
• InChIKey: ITAQTOPTBMDQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(chloromethyl)phenyl]methanol
• IUPAC Traditional name: [3-(chloromethyl)phenyl]methanol
• Synonyms: (3-Chloromethyl-phenyl)methanol

Database IDs

• CAS Number: 175464-51-4
• PubChem SID: 164236434
• PubChem CID: 22619263

CALCULATED PROPERTIES

• Acid pKa: 14.988457
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7931381
• LogD (pH = 7.4): 1.7931381
• Log P: 1.7931381
• Molar Refractivity: 42.7408 cm^3
• Polarizability: 16.437973 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true