3-methyl-4-nitrobenzoic acid

• ChemBase ID: 68715
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: C(=O)(c1cc(c(cc1)[N+](=O)[O-])C)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)
• InChIKey: XDTTUTIFWDAMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitrobenzoic acid
• IUPAC Traditional name: benzoic acid,3-methyl-4-nitro
• Synonyms: 4-Nitro-m-toluic acid; 3-Methyl-4-nitrobenzoic acid; 3-Methyl-4-nitrobenzoic acid; 4-硝基间甲基苯甲酸; 3-甲基-4-硝基苯甲酸

Database IDs

• CAS Number: 3113-71-1
• EC Number: 221-479-4
• MDL Number: MFCD00007168
• Beilstein Number: 1959154
• PubChem SID: 24897075; 162034445
• PubChem CID: 18370

CALCULATED PROPERTIES

• Acid pKa: 3.1644082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2264199
• LogD (pH = 7.4): -1.3672615
• Log P: 2.0842342
• Molar Refractivity: 44.6759 cm^3
• Polarizability: 16.398626 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-220°C; 216-218 °C(lit.); 216-218°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• 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+%; 97%; 98%; 99%
• Linear Formula: CH3C6H3(NO2)CO2H

DETAILS

MP Biomedicals - 05216907

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M60600

Packaging
25, 100 g in poly bottle