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

• ChemBase ID: 25961
• Molecular Formular: C15H13ClO3
• Molecular Mass: 276.71492
• Monoisotopic Mass: 276.05532196
• SMILES: c1(OCc2c(Cl)cccc2)c(C=O)cccc1OC
• Canonical SMILES: COc1cccc(c1OCc1ccccc1Cl)C=O
• InChI: InChI=1S/C15H13ClO3/c1-18-14-8-4-6-11(9-17)15(14)19-10-12-5-2-3-7-13(12)16/h2-9H,10H2,1H3
• InChIKey: LMTABTLVHQVPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 2-[(2-chlorophenyl)methoxy]-3-methoxybenzaldehyde
• Synonyms: 2-[(2-Chlorobenzyl)oxy]-3-methoxybenzaldehyde

Database IDs

• CAS Number: 52803-63-1
• MDL Number: MFCD03422404
• PubChem SID: 160989268
• PubChem CID: 735477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6989233
• LogD (pH = 7.4): 3.6989233
• Log P: 3.6989233
• Molar Refractivity: 74.9858 cm^3
• Polarizability: 28.724136 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