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

• ChemBase ID: 25963
• Molecular Formular: C15H13ClO3
• Molecular Mass: 276.71492
• Monoisotopic Mass: 276.05532196
• SMILES: c1(OCc2cc(Cl)ccc2)c(C=O)cccc1OC
• Canonical SMILES: COc1cccc(c1OCc1cccc(c1)Cl)C=O
• InChI: InChI=1S/C15H13ClO3/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: RNINKNNHHKSNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588678-18-6
• MDL Number: MFCD03422406
• PubChem SID: 160989270
• PubChem CID: 735481

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: 28.718874 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