2-methyl-3,5-dinitrobenzoic acid

• ChemBase ID: 75368
• Molecular Formular: C8H6N2O6
• Molecular Mass: 226.14304
• Monoisotopic Mass: 226.02258592
• SMILES: OC(=O)c1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
• InChIKey: CDVNZMKTJIBBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3,5-dinitrobenzoic acid
• IUPAC Traditional name: 2-methyl-3,5-dinitrobenzoic acid
• Synonyms: 3,5-Dinitro-o-toluic acid; 3,5-Dinitro-2-methylbenzoic acid; 3,5-Dinitro-o-toluic acid; 2-Methyl-3,5-dinitrobenzoic acid; 3,5-二硝基邻甲基苯甲酸; 2-甲基-3,5-二硝基苯甲酸

Database IDs

• CAS Number: 28169-46-2
• EC Number: 248-880-7
• MDL Number: MFCD00007161
• Beilstein Number: 2622906
• PubChem SID: 162040286; 24852687
• PubChem CID: 98824

CALCULATED PROPERTIES

• Acid pKa: 2.8189025
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6001988
• LogD (pH = 7.4): -1.4683158
• Log P: 2.0242186
• Molar Refractivity: 50.9964 cm^3
• Polarizability: 18.483976 Å^3
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-207°C; 205-207 °C(lit.); 205-207°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 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: 98%
• Linear Formula: (O2N)2C6H2(CH3)CO2H

DETAILS

Sigma Aldrich - 211427

Packaging
100 g in poly bottle