4-methyl-3,5-dinitrobenzoic acid

• ChemBase ID: 88946
• Molecular Formular: C8H6N2O6
• Molecular Mass: 226.14304
• Monoisotopic Mass: 226.02258592
• SMILES: OC(=O)c1cc(c(c(c1)[N+](=O)[O-])C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1C)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
• InChIKey: LZWWZQXBKVZKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3,5-dinitrobenzoic acid
• IUPAC Traditional name: 4-methyl-3,5-dinitrobenzoic acid
• Synonyms: 3,5-Dinitro-4-toluic acid; 3,5-Dinitro-4-methylbenzoic acid; 4-Methyl-3,5-dinitrobenzoic acid; 4-Methyl-3,5-dinitrobenzoic acid; 3,5-Dinitro-4-methylbenzoic acid; 3,5-Dinitro-p-toluic acid; 3,5-二硝基-4-甲基苯甲酸; 3,5-二硝基对甲基苯甲酸; 4-甲基-3,5-二硝基苯甲酸

Database IDs

• CAS Number: 16533-71-4
• EC Number: 240-603-8
• MDL Number: MFCD00007175
• Beilstein Number: 2507949
• PubChem SID: 162075832; 24848299
• PubChem CID: 85477

CALCULATED PROPERTIES

• Acid pKa: 3.1917675
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.26080388
• LogD (pH = 7.4): -1.4226613
• Log P: 2.0242186
• Molar Refractivity: 50.9964 cm^3
• Polarizability: 18.484642 Å^3
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-158 °C(lit.); 158°C; 158-162 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: (O2N)2C6H2(CH3)CO2H

DETAILS

Sigma Aldrich - 136883

Packaging
25 g in poly bottle