2-methyl-6-nitrobenzoic acid

• ChemBase ID: 69610
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: C(=O)(c1c(cccc1[N+](=O)[O-])C)O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C(=O)O)C
• InChI: InChI=1S/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: CCXSGQZMYLXTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-nitrobenzoic acid
• IUPAC Traditional name: 2-methyl-6-nitrobenzoic acid
• Synonyms: 2-Carboxy-3-nitrotoluene; 6-Nitro-o-toluic acid; 2-Methyl-6-nitrobenzoic acid; 2-Methyl-6-nitrobenzoic acid; 2-Methyl-6-nitro-benzoic acid; 6-硝基邻甲苯酸; 2-甲基-6-硝基苯甲酸

Database IDs

• CAS Number: 13506-76-8
• EC Number: 236-833-3
• MDL Number: MFCD00007267
• Beilstein Number: 2050804
• PubChem SID: 24849127; 162035336
• PubChem CID: 16097

CALCULATED PROPERTIES

• Acid pKa: 1.5830051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2961572
• LogD (pH = 7.4): -1.4429997
• Log P: 2.0842342
• Molar Refractivity: 44.6759 cm^3
• Polarizability: 16.401419 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-156°C; 153-157 °C(lit.); 153-157°C; 154 - 156°C
• Hydrophobicity(logP): 1.467

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 96%; 97%; 98%
• Linear Formula: CH3C6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 151394

Packaging
5, 25 g in glass bottle