2-bromo-4-chloro-3-methyl-1-nitrobenzene

• ChemBase ID: 292262
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: Cc1c(Cl)ccc(c1Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1Br)C)Cl
• InChI: InChI=1S/C7H5BrClNO2/c1-4-5(9)2-3-6(7(4)8)10(11)12/h2-3H,1H3
• InChIKey: NWGIVSFDNQDZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-chloro-3-methyl-1-nitrobenzene
• IUPAC Traditional name: 2-bromo-4-chloro-3-methyl-1-nitrobenzene
• Synonyms: 2-Bromo-4-chloro-3-methyl-1-nitrobenzene

Database IDs

• CAS Number: 80026-21-7
• PubChem SID: 180677793
• PubChem CID: 12953018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7994487
• LogD (pH = 7.4): 3.7994487
• Log P: 3.7994487
• Molar Refractivity: 49.8473 cm^3
• Polarizability: 18.92041 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%