2-bromo-4-phenylphenol

• ChemBase ID: 21816
• Molecular Formular: C12H9BrO
• Molecular Mass: 249.10326
• Monoisotopic Mass: 247.98367691
• SMILES: c1(cc(c(cc1)O)Br)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1Br)c1ccccc1
• InChI: InChI=1S/C12H9BrO/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h1-8,14H
• InChIKey: DZGMMVYPLBTLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-phenylphenol
• IUPAC Traditional name: 4-biphenylol, 3-bromo-
• Synonyms: 3-Bromo[1,1'-biphenyl]-4-ol; 3-Bromo-biphenyl-4-ol

Database IDs

• CAS Number: 92-03-5
• MDL Number: MFCD00053297
• PubChem SID: 160985123
• PubChem CID: 27297

CALCULATED PROPERTIES

• Acid pKa: 8.050965
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0844474
• LogD (pH = 7.4): 3.998754
• Log P: 4.0856586
• Molar Refractivity: 60.7979 cm^3
• Polarizability: 24.534166 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.095

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%