2,3-dibromo-3-(4-bromophenyl)propanoic acid

• ChemBase ID: 166953
• Molecular Formular: C9H7Br3O2
• Molecular Mass: 386.86268
• Monoisotopic Mass: 383.79961546
• SMILES: c1c(ccc(c1)C(C(Br)C(=O)O)Br)Br
• Canonical SMILES: BrC(C(C(=O)O)Br)c1ccc(cc1)Br
• InChI: InChI=1S/C9H7Br3O2/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8H,(H,13,14)
• InChIKey: CGCBYPXRLBSCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-3-(4-bromophenyl)propanoic acid
• IUPAC Traditional name: 2,3-dibromo-3-(4-bromophenyl)propanoic acid
• Synonyms: α,β,4-Tribromo-benzenepropanoic Acid; 2,3-Dibromo-2-(4-bromophenyl)propionic Acid

Database IDs

• CAS Number: 112595-55-8
• PubChem SID: 162261086
• PubChem CID: 11090343

CALCULATED PROPERTIES

• Acid pKa: 2.04543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92489886
• LogD (pH = 7.4): 0.59140646
• Log P: 4.1144276
• Molar Refractivity: 64.3581 cm^3
• Polarizability: 25.31938 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: 193-195°C