1,2-difluoro-3-methyl-4-nitrobenzene

• ChemBase ID: 287891
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: Cc1c([N+](=O)[O-])ccc(F)c1F
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1C)F)F
• InChI: InChI=1S/C7H5F2NO2/c1-4-6(10(11)12)3-2-5(8)7(4)9/h2-3H,1H3
• InChIKey: ODMLBEQUDLHJMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-3-methyl-4-nitrobenzene
• IUPAC Traditional name: 1,2-difluoro-3-methyl-4-nitrobenzene
• Synonyms: 2,3-Difluoro-6-nitrotoluene

Database IDs

• CAS Number: 914348-35-9
• MDL Number: MFCD08706407
• PubChem SID: 180673422
• PubChem CID: 46941303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7120552
• LogD (pH = 7.4): 2.7120552
• Log P: 2.7120552
• Molar Refractivity: 37.8525 cm^3
• Polarizability: 13.580154 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%