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

• ChemBase ID: 80375
• Molecular Formular: C9H7Br2NO4
• Molecular Mass: 352.96418
• Monoisotopic Mass: 350.87418171
• SMILES: [N+](=O)(c1ccc(cc1)C(C(C(=O)O)Br)Br)[O-]
• Canonical SMILES: OC(=O)C(C(c1ccc(cc1)[N+](=O)[O-])Br)Br
• InChI: InChI=1S/C9H7Br2NO4/c10-7(8(11)9(13)14)5-1-3-6(4-2-5)12(15)16/h1-4,7-8H,(H,13,14)
• InChIKey: FZSNEPIHJADWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-3-(4-nitrophenyl)propanoic acid
• IUPAC Traditional name: 2,3-dibromo-3-(4-nitrophenyl)propanoic acid
• Synonyms: 2,3-dibromo-3-(4-nitrophenyl)propanoic acid; γ-(p-Nitrophenyl)-α,β-dibromopropionic Acid; NSC 203072; 3-(4-Nitrophenyl)-2,3-dibromopropionic Acid

Database IDs

• CAS Number: 35447-78-0
• MDL Number: MFCD00024758
• PubChem SID: 162067495
• PubChem CID: 305921

CALCULATED PROPERTIES

• Acid pKa: 1.8963784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.02161711
• LogD (pH = 7.4): -0.23922488
• Log P: 3.285659
• Molar Refractivity: 64.06 cm^3
• Polarizability: 24.309952 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Toluene
• Apperance: Off-White Powder
• Melting Point: 216-218°C