1-chloro-4,5-dimethyl-2-nitrobenzene

• ChemBase ID: 85321
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: [N+](=O)(c1cc(c(cc1Cl)C)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(cc1Cl)C
• InChI: InChI=1S/C8H8ClNO2/c1-5-3-7(9)8(10(11)12)4-6(5)2/h3-4H,1-2H3
• InChIKey: ICLKPHVGBPBMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4,5-dimethyl-2-nitrobenzene
• IUPAC Traditional name: 1-chloro-4,5-dimethyl-2-nitrobenzene
• Synonyms: 1-Chloro-4,5-dimethyl-2-nitrobenzene

Database IDs

• MDL Number: MFCD00182458
• PubChem SID: 162072437
• PubChem CID: 555712

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5441175
• LogD (pH = 7.4): 3.5441175
• Log P: 3.5441175
• Molar Refractivity: 48.2699 cm^3
• Polarizability: 17.667923 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant