3-(4-chloro-3-methylphenoxymethyl)-4-methoxybenzaldehyde

• ChemBase ID: 25888
• Molecular Formular: C16H15ClO3
• Molecular Mass: 290.7415
• Monoisotopic Mass: 290.07097202
• SMILES: c1(c(ccc(c1)C=O)OC)COc1cc(c(cc1)Cl)C
• Canonical SMILES: O=Cc1ccc(c(c1)COc1ccc(c(c1)C)Cl)OC
• InChI: InChI=1S/C16H15ClO3/c1-11-7-14(4-5-15(11)17)20-10-13-8-12(9-18)3-6-16(13)19-2/h3-9H,10H2,1-2H3
• InChIKey: RPEKEFDWEPTYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3-methylphenoxymethyl)-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-(4-chloro-3-methylphenoxymethyl)-4-methoxybenzaldehyde
• Synonyms: 3-[(4-Chloro-3-methylphenoxy)methyl]-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD01114943
• PubChem SID: 160989195
• PubChem CID: 819620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2123446
• LogD (pH = 7.4): 4.2123446
• Log P: 4.2123446
• Molar Refractivity: 80.027 cm^3
• Polarizability: 30.470716 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