(1S)-2-bromo-1-[4-(4-bromophenyl)phenyl]ethan-1-ol

• ChemBase ID: 280546
• Molecular Formular: C14H12Br2O
• Molecular Mass: 356.05248
• Monoisotopic Mass: 353.925489
• SMILES: c1(c2ccc(cc2)Br)ccc(cc1)[C@H](O)CBr
• Canonical SMILES: BrC[C@H](c1ccc(cc1)c1ccc(cc1)Br)O
• InChI: InChI=1S/C14H12Br2O/c15-9-14(17)12-3-1-10(2-4-12)11-5-7-13(16)8-6-11/h1-8,14,17H,9H2/t14-/m1/s1
• InChIKey: PLTGAIHLMULDMP-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-bromo-1-[4-(4-bromophenyl)phenyl]ethan-1-ol
• IUPAC Traditional name: (1S)-2-bromo-1-[4-(4-bromophenyl)phenyl]ethanol
• Synonyms: (1S)-2-bromo-1-(4'-bromo-1,1'-biphenyl-4-yl)ethanol

Database IDs

• MDL Number: MFCD09863601
• PubChem SID: 180666077
• PubChem CID: 25324225

CALCULATED PROPERTIES

• Acid pKa: 13.656841
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.531626
• LogD (pH = 7.4): 4.5316257
• Log P: 4.531626
• Molar Refractivity: 77.6299 cm^3
• Polarizability: 30.94321 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 4.367

Product Information

• Purity: 95%