2-fluoro-6-nitrobenzaldehyde

• ChemBase ID: 98588
• Molecular Formular: C7H4FNO3
• Molecular Mass: 169.1099632
• Monoisotopic Mass: 169.01752121
• SMILES: O=Cc1c(cccc1[N+](=O)[O-])F
• Canonical SMILES: O=Cc1c(F)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H4FNO3/c8-6-2-1-3-7(9(11)12)5(6)4-10/h1-4H
• InChIKey: LMTKLMMRJDNPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-nitrobenzaldehyde
• IUPAC Traditional name: 2-fluoro-6-nitrobenzaldehyde
• Synonyms: 2-Fluoro-6-nitrobenzaldehyde

Database IDs

• CAS Number: 1644-82-2
• MDL Number: MFCD09835320
• PubChem SID: 162084989
• PubChem CID: 13524043

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: 13.95914 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95+%