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

• ChemBase ID: 26073
• Molecular Formular: C15H13FO3
• Molecular Mass: 260.2603232
• Monoisotopic Mass: 260.0848725
• SMILES: c1(c(OCc2ccc(F)cc2)ccc(c1)C=O)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCc1ccc(cc1)F
• InChI: InChI=1S/C15H13FO3/c1-18-15-8-12(9-17)4-7-14(15)19-10-11-2-5-13(16)6-3-11/h2-9H,10H2,1H3
• InChIKey: PGCCPVWYLPJNBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-[(4-fluorophenyl)methoxy]-3-methoxybenzaldehyde
• Synonyms: 4-(4-Fluorobenzyloxy)-3-methoxybenzaldehyde 97%; 4-[(4-Fluorobenzyl)oxy]-3-methoxybenzenecarbaldehyde; 4-(4-Fluoro-benzyloxy)-3-methoxy-benzaldehyde

Database IDs

• CAS Number: 321432-05-7
• MDL Number: MFCD00202628
• PubChem SID: 160989380
• PubChem CID: 737536

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2375808
• LogD (pH = 7.4): 3.2375808
• Log P: 3.2375808
• Molar Refractivity: 70.3974 cm^3
• Polarizability: 26.517893 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C; 80 - 82 °C; 80-82°C
• Hydrophobicity(logP): 3.361

Safety Information

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

Product Information

• Purity: >95%; 95%