3-fluoro-4-nitrobenzaldehyde

• ChemBase ID: 43668
• Molecular Formular: C7H4FNO3
• Molecular Mass: 169.1099632
• Monoisotopic Mass: 169.01752121
• SMILES: c1cc(c(cc1C=O)F)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H4FNO3/c8-6-3-5(4-10)1-2-7(6)9(11)12/h1-4H
• InChIKey: BWUIGISQVCIQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-nitrobenzaldehyde
• IUPAC Traditional name: 3-fluoro-4-nitrobenzaldehyde
• Synonyms: 3-Fluoro-4-nitrobenzaldehyde; 2-Fluoro-4-formylnitrobenzene; 3-Fluoro-4-nitrobenzaldehyde 98%; 3-Fluoro-4-nitrobenzenecarbaldehyde; 3-FLUORO-4-NITRO-BENZALDEHYDE

Database IDs

• CAS Number: 160538-51-2
• MDL Number: MFCD00968940
• PubChem SID: 162048431
• PubChem CID: 3808120

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: 13.955474 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 58 °C; 57-58°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; 98%