1-chloro-2-methyl-3,4-dinitrobenzene

• ChemBase ID: 286973
• Molecular Formular: C7H5ClN2O4
• Molecular Mass: 216.5786
• Monoisotopic Mass: 215.99378433
• SMILES: O=[N+](c1ccc(Cl)c(C)c1[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1c(ccc(c1C)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H5ClN2O4/c1-4-5(8)2-3-6(9(11)12)7(4)10(13)14/h2-3H,1H3
• InChIKey: VYTLFULGOMUAMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 290353-56-9
• MDL Number: MFCD00033915
• PubChem SID: 180672504
• PubChem CID: 15889632

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: 48.545 cm^3
• Polarizability: 17.961689 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%