2-methyl-4-nitrobenzoic acid

• ChemBase ID: 68360
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: C(=O)(c1c(cc(cc1)[N+](=O)[O-])C)O
• Canonical SMILES: OC(=O)c1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: XXXOBNJIIZQSPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitrobenzoic acid
• IUPAC Traditional name: 2-methyl-4-nitrobenzoic acid
• Synonyms: 2-Methyl-4-nitrobenzoic acid; 2-Methyl-4-nitro-benzoic acid; 2-Methyl-4-nitrobenzoic acid; 4-Carboxy-3-methylnitrobenzene; 2-Carboxy-5-nitrotoluene; 2-甲基-4-硝基苯甲酸

Database IDs

• CAS Number: 1975-51-5
• EC Number: 217-828-5
• MDL Number: MFCD00210697
• PubChem SID: 162034091; 24882927
• PubChem CID: 74790

CALCULATED PROPERTIES

• Acid pKa: 3.0470536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3352727
• LogD (pH = 7.4): -1.3844986
• Log P: 2.0842342
• Molar Refractivity: 44.6759 cm^3
• Polarizability: 16.398062 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154 °C(lit.); 150-154°C; 152-155°C
• Hydrophobicity(logP): 2.037

Safety Information

• Storage Warning: Harmful; 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: P280; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 638315

Packaging
5 g in glass bottle