(3-chlorophenyl)(phenyl)methanol

• ChemBase ID: 52968
• Molecular Formular: C13H11ClO
• Molecular Mass: 218.67884
• Monoisotopic Mass: 218.04984265
• SMILES: c1c(cccc1C(O)c1ccccc1)Cl
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)O
• InChI: InChI=1S/C13H11ClO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,13,15H
• InChIKey: DDCJHFYXAPQYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chlorophenyl)(phenyl)methanol
• IUPAC Traditional name: (3-chlorophenyl)(phenyl)methanol
• Synonyms: 3-Chlorobenzohydrol

Database IDs

• CAS Number: 63012-03-3
• MDL Number: MFCD06201252
• PubChem SID: 162057731
• PubChem CID: 569907

CALCULATED PROPERTIES

• Acid pKa: 13.664695
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5941808
• LogD (pH = 7.4): 3.5941806
• Log P: 3.5941808
• Molar Refractivity: 61.9615 cm^3
• Polarizability: 24.235624 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%