4-bromo-3-nitrobenzoic acid

• ChemBase ID: 67488
• Molecular Formular: C7H4BrNO4
• Molecular Mass: 246.01496
• Monoisotopic Mass: 244.93236961
• SMILES: C(=O)(c1cc(c(cc1)Br)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Br)C(=O)O
• InChI: InChI=1S/C7H4BrNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
• InChIKey: RVCTZJVBWNFYRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-nitrobenzoic acid
• IUPAC Traditional name: benzoic acid, 4-bromo-3-nitro-
• Synonyms: 4-Bromo-3-nitrobenzoic acid; 4-Bromo-3-nitrobenzoic acid

Database IDs

• CAS Number: 6319-40-0
• MDL Number: MFCD00272137
• PubChem SID: 162033223
• PubChem CID: 232986

CALCULATED PROPERTIES

• Acid pKa: 3.4418392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2920519
• LogD (pH = 7.4): -1.0523885
• Log P: 2.3395655
• Molar Refractivity: 47.2575 cm^3
• Polarizability: 17.745106 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-206 °C
• Hydrophobicity(logP): 2.535

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H4BrNO4

DETAILS

Sigma Aldrich - 724734

Packaging
5 g in glass bottle