3-bromo-5-nitrobenzoic acid

• ChemBase ID: 60191
• Molecular Formular: C7H4BrNO4
• Molecular Mass: 246.01496
• Monoisotopic Mass: 244.93236961
• SMILES: c1c(cc(cc1C(=O)O)Br)[N+](=O)[O-]
• Canonical SMILES: Brc1cc(cc(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)
• InChIKey: AXRKIZCFYZBBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-nitrobenzoic acid
• IUPAC Traditional name: 3-bromo-5-nitrobenzoic acid
• Synonyms: 3-Bromo-5-nitrobenzoic acid; 3-Bromo-5-nitrobenzoic acid; 3-Bromo-5-nitrobenzoic acid 97%; 3-溴-5-硝基苯甲酸

Database IDs

• CAS Number: 6307-83-1
• EC Number: 000-000-0
• MDL Number: MFCD00100098
• Beilstein Number: 2051365
• PubChem SID: 162025932
• PubChem CID: 239336

CALCULATED PROPERTIES

• Acid pKa: 3.3326375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18772669
• LogD (pH = 7.4): -1.0794153
• Log P: 2.3395655
• Molar Refractivity: 47.2575 cm^3
• Polarizability: 17.739212 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158°C; 159-161°C
• Hydrophobicity(logP): 2.735

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%; 99%