4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxybenzaldehyde

• ChemBase ID: 26085
• Molecular Formular: C16H14ClFO3
• Molecular Mass: 308.7319632
• Monoisotopic Mass: 308.06155021
• SMILES: c1(COc2c(cc(C=O)cc2)OCC)c(F)cccc1Cl
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C16H14ClFO3/c1-2-20-16-8-11(9-19)6-7-15(16)21-10-12-13(17)4-3-5-14(12)18/h3-9H,2,10H2,1H3
• InChIKey: UXYITEQBQAXIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxybenzaldehyde
• IUPAC Traditional name: 4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxybenzaldehyde
• Synonyms: 4-(2-Chloro-6-fluoro-benzyloxy)-3-ethoxy-benzaldehyde; 4-[(2-Chloro-6-fluorobenzyl)oxy]-3-ethoxybenzaldehyde

Database IDs

• MDL Number: MFCD01590674
• PubChem SID: 160989392
• PubChem CID: 2063880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1984334
• LogD (pH = 7.4): 4.1984334
• Log P: 4.1984334
• Molar Refractivity: 79.9508 cm^3
• Polarizability: 30.269947 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 4.603

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%