4-(benzyloxy)-3-chlorobenzaldehyde

• ChemBase ID: 73771
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: O=Cc1cc(c(cc1)OCc1ccccc1)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)Cl)OCc1ccccc1
• InChI: InChI=1S/C14H11ClO2/c15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: XFPGRCKILOWFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-chlorobenzaldehyde
• IUPAC Traditional name: 4-(benzyloxy)-3-chlorobenzaldehyde
• Synonyms: 4-Benzyloxy-3-chlorobenzaldehyde 95+%; 4-(benzyloxy)-3-chlorobenzaldehyde

Database IDs

• CAS Number: 66422-84-2
• MDL Number: MFCD00831645
• PubChem SID: 162038690
• PubChem CID: 2735495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8565948
• LogD (pH = 7.4): 3.8565948
• Log P: 3.8565948
• Molar Refractivity: 68.5226 cm^3
• Polarizability: 26.21213 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-71°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%