ethyl 3-[4-(benzyloxy)phenyl]prop-2-enoate

• ChemBase ID: 42888
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: C(=C\c1ccc(OCc2ccccc2)cc1)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C18H18O3/c1-2-20-18(19)13-10-15-8-11-17(12-9-15)21-14-16-6-4-3-5-7-16/h3-13H,2,14H2,1H3/b13-10+
• InChIKey: IWYBNMQBSPKPRB-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[4-(benzyloxy)phenyl]prop-2-enoate; ethyl (2E)-3-[4-(benzyloxy)phenyl]prop-2-enoate
• IUPAC Traditional name: ethyl 3-[4-(benzyloxy)phenyl]prop-2-enoate; ethyl (2E)-3-[4-(benzyloxy)phenyl]prop-2-enoate
• Synonyms: (2E)-3-[4-(Phenylmethoxy)phenyl]-2-propenoic Acid Ethyl Ester; Ethyl 3-[4-(benzyloxy)phenyl]acrylate

Database IDs

• CAS Number: 104315-07-3
• MDL Number: MFCD01570263
• PubChem SID: 162047651
• PubChem CID: 5368270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4389234
• LogD (pH = 7.4): 4.4389234
• Log P: 4.4389234
• Molar Refractivity: 83.6534 cm^3
• Polarizability: 32.24758 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Melting Point: 96 - 97 °C; 96-97°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%