2-chloro-5-methyl-1,3-dinitrobenzene

• ChemBase ID: 7278
• Molecular Formular: C7H5ClN2O4
• Molecular Mass: 216.5786
• Monoisotopic Mass: 215.99378433
• SMILES: c1(c(c(cc(c1)C)[N+](=O)[O-])Cl)[N+](=O)[O-]
• Canonical SMILES: Cc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H5ClN2O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,1H3
• InChIKey: JMDVARRGYWIJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methyl-1,3-dinitrobenzene
• IUPAC Traditional name: 2-chloro-5-methyl-1,3-dinitrobenzene
• Synonyms: 4-Chloro-3,5-dinitrotoluene

Database IDs

• CAS Number: 5264-65-3
• MDL Number: MFCD00060535
• PubChem SID: 160970585
• PubChem CID: 78918

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9706802
• LogD (pH = 7.4): 2.9706802
• Log P: 2.9706802
• Molar Refractivity: 50.5534 cm^3
• Polarizability: 18.007471 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false