2-chloro-1,3-dimethyl-5-nitrobenzene

• ChemBase ID: 796241
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(c(c(cc(c1)[N+](=O)[O-])C)Cl)C
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4H,1-2H3
• InChIKey: XOTLSEJRAUKAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-dimethyl-5-nitrobenzene
• IUPAC Traditional name: 2-chloro-1,3-dimethyl-5-nitrobenzene
• Synonyms: 2-chloro-1,3-dimethyl-5-nitrobenzene

Database IDs

• CAS Number: 38560-96-2

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: 47.2657 cm^3
• Polarizability: 17.642141 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%