1-chloro-2-methyl-4,5-dinitrobenzene

• ChemBase ID: 164451
• Molecular Formular: C7H5ClN2O4
• Molecular Mass: 216.5786
• Monoisotopic Mass: 215.99378433
• SMILES: c1(cc(c(cc1Cl)[N+](=O)[O-])[N+](=O)[O-])C
• Canonical SMILES: Cc1cc([N+](=O)[O-])c(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H5ClN2O4/c1-4-2-6(9(11)12)7(10(13)14)3-5(4)8/h2-3H,1H3
• InChIKey: WQSOOJHJGVAMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methyl-4,5-dinitrobenzene
• IUPAC Traditional name: 1-chloro-2-methyl-4,5-dinitrobenzene
• Synonyms: 1-Chloro-2-methyl-4,5-dinitro-benzene; NSC 151027; 2-Chloro-4,5-dinitro-toluene

Database IDs

• CAS Number: 56136-79-9
• PubChem SID: 162258586
• PubChem CID: 289315

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: 17.960686 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 76-78°C

Safety Information

• Storage Condition: Refrigerator