3-fluoro-5-nitrobenzaldehyde

• ChemBase ID: 69256
• Molecular Formular: C7H4FNO3
• Molecular Mass: 169.1099632
• Monoisotopic Mass: 169.01752121
• SMILES: C(=O)c1cc(cc(c1)[N+](=O)[O-])F
• Canonical SMILES: O=Cc1cc(F)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4FNO3/c8-6-1-5(4-10)2-7(3-6)9(11)12/h1-4H
• InChIKey: BNZAUKCPEARMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-nitrobenzaldehyde
• IUPAC Traditional name: 3-fluoro-5-nitrobenzaldehyde
• Synonyms: 3-Fluoro-5-nitrobenzaldehyde

Database IDs

• CAS Number: 108159-96-2
• MDL Number: MFCD11111000
• PubChem SID: 162034983
• PubChem CID: 13640590

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: 13.954562 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%