2-methyl-3-nitrobenzoic acid

• ChemBase ID: 69639
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: C(=O)(c1c(c(ccc1)[N+](=O)[O-])C)O
• Canonical SMILES: OC(=O)c1cccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,10,11)
• InChIKey: YPQAFWHSMWWPLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-nitrobenzoic acid
• IUPAC Traditional name: benzoic acid,2-methyl-3-nitro
• Synonyms: 3-NITRO-2-METHYL BENZOIC ACID; 3-Nitro-o-toluic acid; 2-Methyl-3-nitrobenzoic acid; 2-Methyl-3-nitrobenzoic acid; 3-硝基邻甲基苯甲酸; 2-甲基-3-硝基苯甲酸

Database IDs

• CAS Number: 1975-50-4
• EC Number: 217-826-4
• MDL Number: MFCD00007160
• Beilstein Number: 2050096
• PubChem SID: 24848220; 162035365
• PubChem CID: 16096

CALCULATED PROPERTIES

• Acid pKa: 3.431295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.026615316
• LogD (pH = 7.4): -1.310556
• Log P: 2.0842342
• Molar Refractivity: 44.6759 cm^3
• Polarizability: 16.399155 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-184 °C(lit.); 182-185 °C; 182-186°C; 182-186°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: ≥95.0% (T); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: CH3C6H3(NO2)CO2H

DETAILS

MP Biomedicals - 05222139

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 137847

Packaging
100 g in poly bottle