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

• ChemBase ID: 288873
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: O=[N+](c1c(F)cc(C)cc1F)[O-]
• Canonical SMILES: Fc1cc(C)cc(c1[N+](=O)[O-])F
• InChI: InChI=1S/C7H5F2NO2/c1-4-2-5(8)7(10(11)12)6(9)3-4/h2-3H,1H3
• InChIKey: RCDKCOBKMXBXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 932373-92-7
• MDL Number: MFCD15527695
• PubChem SID: 180674404
• PubChem CID: 56924441

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: 13.581123 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%