3-fluoro-2-nitrobenzaldehyde

• ChemBase ID: 797809
• Molecular Formular: C7H4FNO3
• Molecular Mass: 169.1099632
• Monoisotopic Mass: 169.01752121
• SMILES: c1(c(c(ccc1)F)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1cccc(c1[N+](=O)[O-])F
• InChI: InChI=1S/C7H4FNO3/c8-6-3-1-2-5(4-10)7(6)9(11)12/h1-4H
• InChIKey: RJXDOIOYJGQGQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-nitrobenzaldehyde
• IUPAC Traditional name: 3-fluoro-2-nitrobenzaldehyde
• Synonyms: 3-Fluoro-2-nitro-benzaldehyde

Database IDs

• CAS Number: 872366-63-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7684343
• LogD (pH = 7.4): 1.7684343
• Log P: 1.7684343
• Molar Refractivity: 39.1789 cm^3
• Polarizability: 13.958497 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%