3-nitrobenzoic acid

• ChemBase ID: 88960
• Molecular Formular: C7H5NO4
• Molecular Mass: 167.1189
• Monoisotopic Mass: 167.02185765
• SMILES: OC(=O)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
• InChIKey: AFPHTEQTJZKQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzoic acid
• IUPAC Traditional name: 3-nitrobenzoic acid
• Synonyms: 3-Nitrobenzoic acid; m-nitrobenzoic acid; 3-Nitrobenzoic acid; 3-Nitrobenzoic acid; m-NITROBENZOIC ACID; 3-硝基苯甲酸

Database IDs

• CAS Number: 121-92-6
• EC Number: 204-508-5
• MDL Number: MFCD00007251
• Beilstein Number: 908644
• Merck Index: 146589
• PubChem SID: 24850684; 162075846
• PubChem CID: 8497
• CHEMBL: 274839
• Chemspider ID: 8183
• Wikipedia Title: 3-Nitrobenzoic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.476582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44336382
• LogD (pH = 7.4): -1.8114347
• Log P: 1.570813
• Molar Refractivity: 39.6347 cm^3
• Polarizability: 14.653825 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.24 g/100 mL (15 °C) in water
• Apperance: light yellow powder
• Melting Point: 139-141 °C; 139-141 °C(lit.); 139-143°C; 140-143°C; 141-144 °C
• Flash Point: 190 °C; 190°C; 374 °F
• Density: 1.494
• pKa: 3.47 (in water)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Irritant
• RTECS: DH5000000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37; 22-36/37/38-68
• Safety Statements: 26; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335-H341; H302-H315-H319-H335-H412
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 98%; 99%
• Grade: purum; ReagentPlus®
• Linear Formula: O2NC6H4CO2H

DETAILS

MP Biomedicals - 02155856

(3-Nitrobenzoic acid) Free Acid Crystalline

MP Biomedicals - 05216379

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 185329

Packaging
100, 500 g in poly bottle
5 g in glass bottle
Legal Information
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