2-(2-phenylethoxy)benzaldehyde

• ChemBase ID: 28215
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1(c(OCCc2ccccc2)cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1OCCc1ccccc1
• InChI: InChI=1S/C15H14O2/c16-12-14-8-4-5-9-15(14)17-11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2
• InChIKey: BOZPKSQHOCUCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethoxy)benzaldehyde
• IUPAC Traditional name: 2-(2-phenylethoxy)benzaldehyde
• Synonyms: 2-(2-Phenylethoxy)benzaldehyde

Database IDs

• CAS Number: 93898-91-0
• MDL Number: MFCD03820021
• PubChem SID: 160991522
• PubChem CID: 1249706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5412111
• LogD (pH = 7.4): 3.5412111
• Log P: 3.5412111
• Molar Refractivity: 68.4728 cm^3
• Polarizability: 26.114473 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false