2-bromo-6-nitrobenzoic acid

• ChemBase ID: 69070
• Molecular Formular: C7H4BrNO4
• Molecular Mass: 246.01496
• Monoisotopic Mass: 244.93236961
• SMILES: C(=O)(c1c(cccc1[N+](=O)[O-])Br)O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C(=O)O)Br
• InChI: InChI=1S/C7H4BrNO4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,(H,10,11)
• InChIKey: KWNBOCMNFKJJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-nitrobenzoic acid
• IUPAC Traditional name: 2-bromo-6-nitrobenzoic acid
• Synonyms: 2-Bromo-6-nitrobenzoic acid

Database IDs

• CAS Number: 38876-67-4
• MDL Number: MFCD13688997
• PubChem SID: 162034799
• PubChem CID: 13531381

CALCULATED PROPERTIES

• Acid pKa: 0.8299475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1595764
• LogD (pH = 7.4): -1.1895068
• Log P: 2.3395655
• Molar Refractivity: 47.2575 cm^3
• Polarizability: 17.74539 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%