1,3-difluoro-2-methyl-5-nitrobenzene

• ChemBase ID: 95025
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: Fc1cc(cc(c1C)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(c(c1)F)C
• InChI: InChI=1S/C7H5F2NO2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,1H3
• InChIKey: QRGQSKODTJDDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-2-methyl-5-nitrobenzene
• IUPAC Traditional name: 1,3-difluoro-2-methyl-5-nitrobenzene
• Synonyms: 2,6-Difluoro-4-nitrotoluene; 1,3-Difluoro-2-methyl-5-nitrobenzene

Database IDs

• CAS Number: 170572-48-2
• MDL Number: MFCD03094192
• PubChem SID: 162081676
• PubChem CID: 2774183

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: 13.582199 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%