2-bromo-4-nitrobenzoic acid

• ChemBase ID: 68607
• Molecular Formular: C7H4BrNO4
• Molecular Mass: 246.01496
• Monoisotopic Mass: 244.93236961
• SMILES: C(=O)(c1c(cc(cc1)[N+](=O)[O-])Br)O
• Canonical SMILES: OC(=O)c1ccc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: CEXGTXNIIFSPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-nitrobenzoic acid
• IUPAC Traditional name: 2-bromo-4-nitrobenzoic acid
• Synonyms: 2-Bromo-4-nitro-Benzoic Acid; NSC 227965; 2-Bromo-4-nitrobenzoic acid; 2-Bromo-4-nitrobenzoic acid 98%

Database IDs

• CAS Number: 16426-64-5
• MDL Number: MFCD00234252
• PubChem SID: 162034337
• PubChem CID: 313534

CALCULATED PROPERTIES

• Acid pKa: 2.332178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6717404
• LogD (pH = 7.4): -1.1775116
• Log P: 2.3395655
• Molar Refractivity: 47.2575 cm^3
• Polarizability: 17.742178 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Light Brown Solid
• Melting Point: 164 - 166°C; 165-168°C
• Hydrophobicity(logP): 2.085

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%