3-fluoro-4-hydroxy-5-nitrobenzaldehyde

• ChemBase ID: 297906
• Molecular Formular: C7H4FNO4
• Molecular Mass: 185.1093632
• Monoisotopic Mass: 185.01243583
• SMILES: c1c(cc(c(c1[N+](=O)[O-])O)F)C=O
• Canonical SMILES: O=Cc1cc(F)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H4FNO4/c8-5-1-4(3-10)2-6(7(5)11)9(12)13/h1-3,11H
• InChIKey: CZOMOYVUYOVNHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-hydroxy-5-nitrobenzaldehyde
• IUPAC Traditional name: 3-fluoro-4-hydroxy-5-nitrobenzaldehyde
• Synonyms: 3-Fluoro-4-hydroxy-5-nitrobenzaldehyde; 3-氟-4-羟基-5-硝基苯甲醛

Database IDs

• MDL Number: MFCD11846408
• PubChem SID: 180683437
• PubChem CID: 18452164

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.04145703
• LogD (pH = 7.4): -0.43695468
• Log P: 1.464869
• Molar Refractivity: 41.1598 cm^3
• Polarizability: 14.665327 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.7895484
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%