1-(2-chlorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one

• ChemBase ID: 84105
• Molecular Formular: C15H9Cl3O
• Molecular Mass: 311.59036
• Monoisotopic Mass: 309.97189795
• SMILES: O=C(c1c(cccc1)Cl)/C=C/c1c(cccc1Cl)Cl
• Canonical SMILES: O=C(c1ccccc1Cl)/C=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H9Cl3O/c16-12-6-3-7-13(17)10(12)8-9-15(19)11-4-1-2-5-14(11)18/h1-9H
• InChIKey: KDUCRYZJQJJHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
• Synonyms: 1-(2-chlorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00124234
• PubChem SID: 162071221
• PubChem CID: 5377989

CALCULATED PROPERTIES

• Acid pKa: 15.310298
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7024593
• LogD (pH = 7.4): 5.7024593
• Log P: 5.7024593
• Molar Refractivity: 81.2914 cm^3
• Polarizability: 30.967669 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false