2-(2-bromo-4-nitrophenyl)acetic acid

• ChemBase ID: 236760
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: [N+](=O)(c1cc(c(CC(=O)O)cc1)Br)[O-]
• Canonical SMILES: OC(=O)Cc1ccc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C8H6BrNO4/c9-7-4-6(10(13)14)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H,11,12)
• InChIKey: SWLSHEHNEIUTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-nitrophenyl)acetic acid
• IUPAC Traditional name: (2-bromo-4-nitrophenyl)acetic acid
• Synonyms: 2-(2-bromo-4-nitrophenyl)acetic acid

Database IDs

• MDL Number: MFCD06797946
• PubChem SID: 164292670
• PubChem CID: 12404388

CALCULATED PROPERTIES

• Acid pKa: 2.2871354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72243756
• LogD (pH = 7.4): -1.1985513
• Log P: 2.319731
• Molar Refractivity: 52.3131 cm^3
• Polarizability: 19.539408 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.02

Product Information

• Purity: 95%