5-chloro-2-[(3-methylphenyl)methoxy]benzaldehyde

• ChemBase ID: 26000
• Molecular Formular: C15H13ClO2
• Molecular Mass: 260.71552
• Monoisotopic Mass: 260.06040734
• SMILES: c1(c(OCc2cc(ccc2)C)ccc(c1)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ccc1OCc1cccc(c1)C
• InChI: InChI=1S/C15H13ClO2/c1-11-3-2-4-12(7-11)10-18-15-6-5-14(16)8-13(15)9-17/h2-9H,10H2,1H3
• InChIKey: DTSWPXOOODFAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(3-methylphenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 5-chloro-2-[(3-methylphenyl)methoxy]benzaldehyde
• Synonyms: 5-Chloro-2-[(3-methylbenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 590376-26-4
• MDL Number: MFCD03422433
• PubChem SID: 160989307
• PubChem CID: 4690301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.370016
• LogD (pH = 7.4): 4.370016
• Log P: 4.370016
• Molar Refractivity: 73.5638 cm^3
• Polarizability: 27.951513 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false