4-[(4-fluorophenyl)methoxy]-3-nitrobenzaldehyde

• ChemBase ID: 44215
• Molecular Formular: C14H10FNO4
• Molecular Mass: 275.2319032
• Monoisotopic Mass: 275.05938603
• SMILES: c1(c(ccc(c1)C=O)OCc1ccc(cc1)F)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])OCc1ccc(cc1)F
• InChI: InChI=1S/C14H10FNO4/c15-12-4-1-10(2-5-12)9-20-14-6-3-11(8-17)7-13(14)16(18)19/h1-8H,9H2
• InChIKey: WMXZCHIRDDTONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methoxy]-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-[(4-fluorophenyl)methoxy]-3-nitrobenzaldehyde
• Synonyms: 4-(4-Fluorobenzyloxy)-3-nitrobenzaldehyde 97%; 4-[(4-Fluorobenzyl)oxy]-3-nitrobenzenecarbaldehyde

Database IDs

• CAS Number: 175136-18-2
• MDL Number: MFCD00173649
• PubChem SID: 162048978
• PubChem CID: 2737282

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.335236
• LogD (pH = 7.4): 3.335236
• Log P: 3.335236
• Molar Refractivity: 71.2589 cm^3
• Polarizability: 25.939116 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-128°C

Safety Information

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

Product Information

• Purity: >95%