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

• ChemBase ID: 287755
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: O=[N+](c1ccc(F)c(C)c1F)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1F)C)F
• InChI: InChI=1S/C7H5F2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3
• InChIKey: AVWNNVJXXMKAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 79562-49-5
• MDL Number: MFCD11519030
• PubChem SID: 180673286
• PubChem CID: 12795486

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: 13.582508 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%