5-bromo-2-nitrobenzoic acid

• ChemBase ID: 67503
• Molecular Formular: C7H4BrNO4
• Molecular Mass: 246.01496
• Monoisotopic Mass: 244.93236961
• SMILES: C(=O)(c1c(ccc(c1)Br)[N+](=O)[O-])O
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
• InChIKey: FNINYRSNPGPWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6950-43-2
• MDL Number: MFCD00093013
• PubChem SID: 162033238
• PubChem CID: 248528

CALCULATED PROPERTIES

• Acid pKa: 1.5016979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0629203
• LogD (pH = 7.4): -1.188049
• Log P: 2.3395655
• Molar Refractivity: 47.2575 cm^3
• Polarizability: 17.742456 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%