1,2-difluoro-4-methyl-5-nitrobenzene

• ChemBase ID: 97326
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: Fc1cc(c(cc1F)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(cc1C)F
• InChI: InChI=1S/C7H5F2NO2/c1-4-2-5(8)6(9)3-7(4)10(11)12/h2-3H,1H3
• InChIKey: DJEBTFSOEQWELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-4-methyl-5-nitrobenzene
• IUPAC Traditional name: 1,2-difluoro-4-methyl-5-nitrobenzene
• Synonyms: 4,5-Difluoro-2-methylnitrobenzene; 4,5-Difluoro-2-nitrotoluene

Database IDs

• CAS Number: 127371-50-0
• MDL Number: MFCD04973772
• PubChem SID: 162083936
• PubChem CID: 2756252

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: 38.8567 cm^3
• Polarizability: 13.578643 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Irritant