3-chloro-2-(4-chlorophenyl)-4,4,4-trifluorobut-2-enal

• ChemBase ID: 94900
• Molecular Formular: C10H5Cl2F3O
• Molecular Mass: 269.0473096
• Monoisotopic Mass: 267.9669548
• SMILES: O=C/C(=C(/Cl)\C(F)(F)F)/c1ccc(cc1)Cl
• Canonical SMILES: O=C/C(=C(\C(F)(F)F)/Cl)/c1ccc(cc1)Cl
• InChI: InChI=1S/C10H5Cl2F3O/c11-7-3-1-6(2-4-7)8(5-16)9(12)10(13,14)15/h1-5H
• InChIKey: VRKKYEVKEFVYFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(4-chlorophenyl)-4,4,4-trifluorobut-2-enal
• IUPAC Traditional name: 3-chloro-2-(4-chlorophenyl)-4,4,4-trifluorobut-2-enal
• Synonyms: 3-Chloro-2-(4-chlorophenyl)-4,4,4-trifluorobut-2-enal 98%

Database IDs

• CAS Number: 185389-58-6
• MDL Number: MFCD04972702
• PubChem SID: 162081554
• PubChem CID: 15064492

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6342888
• LogD (pH = 7.4): 3.6342888
• Log P: 3.6342888
• Molar Refractivity: 56.9451 cm^3
• Polarizability: 20.833645 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant