(2E)-3-chloro-2,3-bis(4-methoxyphenyl)prop-2-enal

• ChemBase ID: 42684
• Molecular Formular: C17H15ClO3
• Molecular Mass: 302.7522
• Monoisotopic Mass: 302.07097202
• SMILES: C(=C(\c1ccc(cc1)OC)/Cl)(/c1ccc(cc1)OC)\C=O
• Canonical SMILES: COc1ccc(cc1)/C(=C(/c1ccc(cc1)OC)\Cl)/C=O
• InChI: InChI=1S/C17H15ClO3/c1-20-14-7-3-12(4-8-14)16(11-19)17(18)13-5-9-15(21-2)10-6-13/h3-11H,1-2H3/b17-16-
• InChIKey: VNRALGZMXHFBPG-MSUUIHNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-chloro-2,3-bis(4-methoxyphenyl)prop-2-enal
• IUPAC Traditional name: (2E)-3-chloro-2,3-bis(4-methoxyphenyl)prop-2-enal
• Synonyms: 3-Chloro-2,3-bis(4-methoxyphenyl)acrylaldehyde

Database IDs

• CAS Number: 19881-70-0
• MDL Number: MFCD00547134
• PubChem SID: 162047447
• PubChem CID: 735821

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4842784
• LogD (pH = 7.4): 3.4842784
• Log P: 3.4842784
• Molar Refractivity: 84.2292 cm^3
• Polarizability: 32.270798 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 163 °C; 160-163°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%