2-bromo-4-fluoro-5-nitrobenzoic acid

• ChemBase ID: 267952
• Molecular Formular: C7H3BrFNO4
• Molecular Mass: 264.0054232
• Monoisotopic Mass: 262.9229478
• SMILES: c1([N+](=O)[O-])cc(c(cc1F)Br)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(cc1F)Br
• InChI: InChI=1S/C7H3BrFNO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
• InChIKey: APETYHSLTIVOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-5-nitrobenzoic acid
• IUPAC Traditional name: 2-bromo-4-fluoro-5-nitrobenzoic acid
• Synonyms: 2-bromo-4-fluoro-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD11847619
• PubChem SID: 164323862
• PubChem CID: 19826518

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.0471644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06286251
• LogD (pH = 7.4): -0.98645097
• Log P: 2.4822674
• Molar Refractivity: 48.4781 cm^3
• Polarizability: 17.682123 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 1.94

Product Information

• Purity: 95%