4-methyl-3-nitrobenzoic acid

• ChemBase ID: 69020
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: C(=O)(c1cc(c(cc1)C)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)
• InChIKey: BBEWSMNRCUXQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitrobenzoic acid
• IUPAC Traditional name: benzoic acid,4-methyl-3-nitro
• Synonyms: 3-Nitro-p-toluic acid; 4-Methyl-3-nitrobenzoic acid; 4-METHYL-3-NITRO BENZOIC ACID; 4-Methyl-3-nitrobenzoic acid; 3-硝基对甲基苯甲酸; 4-甲基-3-硝基苯甲酸

Database IDs

• CAS Number: 96-98-0
• EC Number: 202-549-3
• MDL Number: MFCD00007174
• Beilstein Number: 1874411
• PubChem SID: 24885552; 162034749; 24849129
• PubChem CID: 7319

CALCULATED PROPERTIES

• Acid pKa: 3.7386124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32273358
• LogD (pH = 7.4): -1.2052681
• Log P: 2.0842342
• Molar Refractivity: 44.6759 cm^3
• Polarizability: 16.398209 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-190 °C(lit.); 188-190°C; 188-192 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: ≥99.0% (GC); 95+%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: CH3C6H3(NO2)CO2H

DETAILS

MP Biomedicals - 05205474

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 151408

Packaging
25, 100 g in poly bottle