(2Z)-3-chloro-3-(4-fluorophenyl)prop-2-enal

• ChemBase ID: 96370
• Molecular Formular: C9H6ClFO
• Molecular Mass: 184.5947432
• Monoisotopic Mass: 184.00912071
• SMILES: O=C/C=C(/c1ccc(cc1)F)\Cl
• Canonical SMILES: O=C/C=C(/c1ccc(cc1)F)\Cl
• InChI: InChI=1S/C9H6ClFO/c10-9(5-6-12)7-1-3-8(11)4-2-7/h1-6H
• InChIKey: PMRMSGNJEJXYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-chloro-3-(4-fluorophenyl)prop-2-enal; 3-chloro-3-(4-fluorophenyl)prop-2-enal
• IUPAC Traditional name: (2Z)-3-chloro-3-(4-fluorophenyl)prop-2-enal; 3-chloro-3-(4-fluorophenyl)prop-2-enal
• Synonyms: (Z)-3-chloro-3-(4-fluorophenyl)acrylaldehyde; 3-chloro-3-(4-fluorophenyl)acrylaldehyde

Database IDs

• MDL Number: MFCD00106469
• PubChem SID: 162083019
• PubChem CID: 5709447

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.274235
• LogD (pH = 7.4): 2.274235
• Log P: 2.274235
• Molar Refractivity: 47.0671 cm^3
• Polarizability: 17.286278 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true