4-[(2-chlorophenyl)methoxy]-3,5-dimethylbenzaldehyde

• ChemBase ID: 275616
• Molecular Formular: C16H15ClO2
• Molecular Mass: 274.7421
• Monoisotopic Mass: 274.0760574
• SMILES: c1(c(cc(cc1C)C=O)C)OCc1c(Cl)cccc1
• Canonical SMILES: O=Cc1cc(C)c(c(c1)C)OCc1ccccc1Cl
• InChI: InChI=1S/C16H15ClO2/c1-11-7-13(9-18)8-12(2)16(11)19-10-14-5-3-4-6-15(14)17/h3-9H,10H2,1-2H3
• InChIKey: JVBCGUMWAYKVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methoxy]-3,5-dimethylbenzaldehyde
• IUPAC Traditional name: 4-[(2-chlorophenyl)methoxy]-3,5-dimethylbenzaldehyde
• Synonyms: 4-[(2-chlorophenyl)methoxy]-3,5-dimethylbenzaldehyde

Database IDs

• MDL Number: MFCD12461639
• PubChem SID: 164331526
• PubChem CID: 28825698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8834376
• LogD (pH = 7.4): 4.8834376
• Log P: 4.8834376
• Molar Refractivity: 78.605 cm^3
• Polarizability: 29.72392 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 5.258

Product Information

• Purity: 95%