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

• ChemBase ID: 166958
• Molecular Formular: C9H7Br2ClO2
• Molecular Mass: 342.41168
• Monoisotopic Mass: 339.85013114
• SMILES: c1c(ccc(c1)C(C(Br)C(=O)O)Br)Cl
• Canonical SMILES: BrC(C(C(=O)O)Br)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H7Br2ClO2/c10-7(8(11)9(13)14)5-1-3-6(12)4-2-5/h1-4,7-8H,(H,13,14)
• InChIKey: VVMCVHQTBODLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-3-(4-chlorophenyl)propanoic acid
• IUPAC Traditional name: 2,3-dibromo-3-(4-chlorophenyl)propanoic acid
• Synonyms: α,β-Dibromo-4-chloro-benzenepropanoic Acid; NSC 122941; 2,3-Dibromo-3-(4-chlorophenyl)propanoic Acid

Database IDs

• CAS Number: 24653-99-4
• PubChem SID: 162261091
• PubChem CID: 275847

CALCULATED PROPERTIES

• Acid pKa: 2.4878721
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0523976
• LogD (pH = 7.4): 0.43787777
• Log P: 3.9497197
• Molar Refractivity: 61.5401 cm^3
• Polarizability: 24.146584 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Yellow Solid