3,5-difluoro-2-nitrobenzaldehyde

• ChemBase ID: 801241
• Molecular Formular: C7H3F2NO3
• Molecular Mass: 187.1004264
• Monoisotopic Mass: 187.0080994
• SMILES: c1(c(c(cc(c1)F)F)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1cc(F)cc(c1[N+](=O)[O-])F
• InChI: InChI=1S/C7H3F2NO3/c8-5-1-4(3-11)7(10(12)13)6(9)2-5/h1-3H
• InChIKey: PXEALGANJOODMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-2-nitrobenzaldehyde
• IUPAC Traditional name: 3,5-difluoro-2-nitrobenzaldehyde
• Synonyms: 3,5-DIFLUORO-2-NITROBENZALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9111363
• LogD (pH = 7.4): 1.9111363
• Log P: 1.9111363
• Molar Refractivity: 39.3953 cm^3
• Polarizability: 13.848048 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%