2,2-bis(4-bromophenyl)-2-hydroxyacetic acid

• ChemBase ID: 88427
• Molecular Formular: C14H10Br2O3
• Molecular Mass: 386.0354
• Monoisotopic Mass: 383.89966818
• SMILES: O=C(C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)O
• Canonical SMILES: OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O
• InChI: InChI=1S/C14H10Br2O3/c15-11-5-1-9(2-6-11)14(19,13(17)18)10-3-7-12(16)8-4-10/h1-8,19H,(H,17,18)
• InChIKey: LHCOZCRYTQNSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(4-bromophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: bis(4-bromophenyl)(hydroxy)acetic acid
• Synonyms: Bis(4-bromophenyl)(hydroxy)acetic acid

Database IDs

• CAS Number: 30738-49-9
• PubChem SID: 162075385
• PubChem CID: 988526

CALCULATED PROPERTIES

• Acid pKa: 2.2031868
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.99811924
• LogD (pH = 7.4): 0.5748217
• Log P: 4.0950522
• Molar Refractivity: 78.7277 cm^3
• Polarizability: 30.51145 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant