2-bromo-4-methyl-1-nitrobenzene

• ChemBase ID: 796903
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(c(cc(cc1)C)Br)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
• InChIKey: JXNZCXHQQAUHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methyl-1-nitrobenzene
• IUPAC Traditional name: 2-bromo-4-methyl-1-nitrobenzene
• Synonyms: 2-BroMo-4-Methyl-1-nitrobenzene

Database IDs

• CAS Number: 40385-54-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.195404
• LogD (pH = 7.4): 3.195404
• Log P: 3.195404
• Molar Refractivity: 45.0425 cm^3
• Polarizability: 16.919453 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%