2-{[(2E)-3-phenylprop-2-en-1-yl]oxy}benzaldehyde

• ChemBase ID: 26192
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: c1(c(OC/C=C/c2ccccc2)cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1OC/C=C/c1ccccc1
• InChI: InChI=1S/C16H14O2/c17-13-15-10-4-5-11-16(15)18-12-6-9-14-7-2-1-3-8-14/h1-11,13H,12H2/b9-6+
• InChIKey: ZDEVBWDPWMNWHA-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2E)-3-phenylprop-2-en-1-yl]oxy}benzaldehyde
• IUPAC Traditional name: 2-{[(2E)-3-phenylprop-2-en-1-yl]oxy}benzaldehyde
• Synonyms: 2-{[(2E)-3-Phenylprop-2-enyl]oxy}benzaldehyde

Database IDs

• MDL Number: MFCD03946363
• PubChem SID: 160989499
• PubChem CID: 6118973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8624656
• LogD (pH = 7.4): 3.8624656
• Log P: 3.8624656
• Molar Refractivity: 74.0364 cm^3
• Polarizability: 27.879953 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