2-methyl-5-nitrobenzoic acid

• ChemBase ID: 59381
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1(ccc(c(c1)C(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C8H7NO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: DJRFJAVPROZZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-nitrobenzoic acid
• IUPAC Traditional name: 2-methyl-5-nitrobenzoic acid
• Synonyms: 2-Methyl-5-nitrobenzoic acid; 5-Nitro-o-toluic acid; 2-Methyl-5-nitrobenzoic acid; 2-Methyl-5-nitro-benzoic Acid; 5-硝基-2-甲基苯甲酸; 2-甲基-5-硝基苯甲酸

Database IDs

• CAS Number: 1975-52-6
• EC Number: 217-829-0
• MDL Number: MFCD00007371
• Beilstein Number: 2451300
• PubChem SID: 162064144; 24882926
• PubChem CID: 519683

CALCULATED PROPERTIES

• Acid pKa: 3.364207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.037525848
• LogD (pH = 7.4): -1.3274536
• Log P: 2.0842342
• Molar Refractivity: 44.6759 cm^3
• Polarizability: 16.39749 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Solid
• Melting Point: 168-170°C; 176-181°C; 177-180 °C(lit.); 177-180°C
• Hydrophobicity(logP): 2.037

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43; 36/37/38
• Safety Statements: 26-37; 37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C8H7NO4

DETAILS

MP Biomedicals - 05226299

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 638307

Packaging
1, 5 g in glass bottle