(4-bromophenyl)(phenyl)methanol

• ChemBase ID: 8802
• Molecular Formular: C13H11BrO
• Molecular Mass: 263.12984
• Monoisotopic Mass: 261.99932697
• SMILES: Brc1ccc(cc1)C(c1ccccc1)O
• Canonical SMILES: Brc1ccc(cc1)C(c1ccccc1)O
• InChI: InChI=1S/C13H11BrO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H
• InChIKey: WTIWDBNPPSHSCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)(phenyl)methanol
• IUPAC Traditional name: (4-bromophenyl)(phenyl)methanol
• Synonyms: 4-Bromobenzhydrol; p-BROMOBENZHYDROL

Database IDs

• CAS Number: 29334-16-5
• MDL Number: MFCD00016851
• PubChem SID: 160972109
• PubChem CID: 98221

CALCULATED PROPERTIES

• Acid pKa: 13.717482
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.758889
• LogD (pH = 7.4): 3.7588887
• Log P: 3.758889
• Molar Refractivity: 64.7795 cm^3
• Polarizability: 25.061508 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61°C; 61-63°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%