5-methyl-2-nitrobenzoic acid

• ChemBase ID: 67383
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: C(=O)(c1c(ccc(c1)C)[N+](=O)[O-])O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: QRRSIFNWHCKMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-nitrobenzoic acid
• IUPAC Traditional name: benzoic acid,5-methyl-2-nitro
• Synonyms: 2-Nitro-5-methylbenzoic acid; 3-Carboxy-4-nitrotoluene; 2-Carboxy-4-methylnitrobenzene; 5-Methyl-2-nitrobenzoic acid; 6-Nitro-m-toluic acid; 5-Methyl-2-nitrobenzoic acid; 6-硝基间甲基苯甲酸; 5-甲基-2-硝基苯甲酸

Database IDs

• CAS Number: 3113-72-2
• EC Number: 221-481-5
• MDL Number: MFCD00007368
• Beilstein Number: 1959031
• PubChem SID: 162033118; 24846879
• PubChem CID: 18371

CALCULATED PROPERTIES

• Acid pKa: 1.6719652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2683841
• LogD (pH = 7.4): -1.4424936
• Log P: 2.0842342
• Molar Refractivity: 44.6759 cm^3
• Polarizability: 16.400305 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-137°C; 134 - 136°C; 134-136 °C(lit.); 134-136°C
• Hydrophobicity(logP): 1.767

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; 是
• 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+%; 97%; 98%; 98+%
• Linear Formula: CH3C6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 113409

Packaging
5, 25 g in glass bottle