4-(4-fluorophenoxy)-3-nitrobenzaldehyde

• ChemBase ID: 40402
• Molecular Formular: C13H8FNO4
• Molecular Mass: 261.2053232
• Monoisotopic Mass: 261.04373596
• SMILES: [N+](=O)(c1c(Oc2ccc(F)cc2)ccc(c1)C=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1)F
• InChI: InChI=1S/C13H8FNO4/c14-10-2-4-11(5-3-10)19-13-6-1-9(8-16)7-12(13)15(17)18/h1-8H
• InChIKey: USANLFHAVKNUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenoxy)-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-(4-fluorophenoxy)-3-nitrobenzaldehyde
• Synonyms: 4-(4-Fluorophenoxy)-3-nitrobenzenecarbaldehyde; 4-Fluoro-4'-formyl-2'-nitrodiphenyl ether; 4-(4-Fluorophenoxy)-3-nitrobenzaldehyde 97%

Database IDs

• MDL Number: MFCD00138746
• PubChem SID: 162045165
• PubChem CID: 737518

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2687216
• LogD (pH = 7.4): 3.2687216
• Log P: 3.2687216
• Molar Refractivity: 66.4239 cm^3
• Polarizability: 24.17301 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91 °C; 89-91°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%