4-methyl-2-nitrobenzoic acid

• ChemBase ID: 87327
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: [N+](=O)(c1cc(ccc1C(=O)O)C)[O-]
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
• InChIKey: KZLLSSGOPIGKDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-nitrobenzoic acid
• IUPAC Traditional name: 4-methyl-2-nitrobenzoic acid
• Synonyms: 4-Methyl-2-nitrobenzoic acid; 4-Methyl-2-nitrobenzoic acid; 4-甲基-2-硝基苯甲酸

Database IDs

• CAS Number: 27329-27-7
• MDL Number: MFCD00033899
• PubChem SID: 24882924; 162074434
• PubChem CID: 255027

CALCULATED PROPERTIES

• Acid pKa: 1.8883293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.183469
• LogD (pH = 7.4): -1.4407334
• Log P: 2.0842342
• Molar Refractivity: 44.6759 cm^3
• Polarizability: 16.400448 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164 °C(lit.); 160-164°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H3CC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 638293

Packaging
1, 5 g in glass bottle