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

• ChemBase ID: 87119
• Molecular Formular: C10H10Br2O2
• Molecular Mass: 321.9932
• Monoisotopic Mass: 319.90475356
• SMILES: O=C(C(C(c1ccc(cc1)C)Br)Br)O
• Canonical SMILES: BrC(C(C(=O)O)Br)c1ccc(cc1)C
• InChI: InChI=1S/C10H10Br2O2/c1-6-2-4-7(5-3-6)8(11)9(12)10(13)14/h2-5,8-9H,1H3,(H,13,14)
• InChIKey: SGZSQKUXROIKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-3-(4-methylphenyl)propanoic acid
• IUPAC Traditional name: 2,3-dibromo-3-(4-methylphenyl)propanoic acid
• Synonyms: 2,3-dibromo-3-(4-methylphenyl)propanoic acid

Database IDs

• MDL Number: MFCD00110669
• PubChem SID: 162074235
• PubChem CID: 2801720

CALCULATED PROPERTIES

• Acid pKa: 2.7532713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1778845
• LogD (pH = 7.4): 0.36156747
• Log P: 3.8590963
• Molar Refractivity: 61.7765 cm^3
• Polarizability: 23.856157 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true