2-[(3-fluorophenyl)methoxy]-3-methoxybenzaldehyde

• ChemBase ID: 17836
• Molecular Formular: C15H13FO3
• Molecular Mass: 260.2603232
• Monoisotopic Mass: 260.0848725
• SMILES: c1(OCc2cc(F)ccc2)c(C=O)cccc1OC
• Canonical SMILES: COc1cccc(c1OCc1cccc(c1)F)C=O
• InChI: InChI=1S/C15H13FO3/c1-18-14-7-3-5-12(9-17)15(14)19-10-11-4-2-6-13(16)8-11/h2-9H,10H2,1H3
• InChIKey: DIFKYPAPARPUJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)methoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 2-[(3-fluorophenyl)methoxy]-3-methoxybenzaldehyde
• Synonyms: 2-(3-Fluoro-benzyloxy)-3-methoxy-benzaldehyde; 2-[(3-fluorobenzyl)oxy]-3-methoxybenzaldehyde

Database IDs

• CAS Number: 588696-81-5
• MDL Number: MFCD03422407
• PubChem SID: 160981143
• PubChem CID: 3164942

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: 26.520338 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false