2-bromo-5-nitrobenzoic acid

• ChemBase ID: 68228
• Molecular Formular: C7H4BrNO4
• Molecular Mass: 246.01496
• Monoisotopic Mass: 244.93236961
• SMILES: C(=O)(c1c(ccc(c1)[N+](=O)[O-])Br)O
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C7H4BrNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: UVFWYVCDRKRAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-nitrobenzoic acid
• IUPAC Traditional name: 2-bromo-5-nitrobenzoic acid
• Synonyms: 2-Bromo-5-nitrobenzoic acid; 2-Bromo-5-nitrobenzoic acid; 2-溴-5-硝基苯甲酸

Database IDs

• CAS Number: 943-14-6
• EC Number: 000-000-0
• MDL Number: MFCD00134558
• Beilstein Number: 980242
• PubChem SID: 162033960; 24863842
• PubChem CID: 243025

CALCULATED PROPERTIES

• Acid pKa: 2.6456325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4321571
• LogD (pH = 7.4): -1.164776
• Log P: 2.3395655
• Molar Refractivity: 47.2575 cm^3
• Polarizability: 17.74153 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-181°C; 180 - 181°C; 180-181 °C(lit.)
• Hydrophobicity(logP): 2.085

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: BrC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 381845

Packaging
5 g in glass bottle