(3E)-4-(2,6-dichlorophenyl)but-3-en-2-one

• ChemBase ID: 81247
• Molecular Formular: C10H8Cl2O
• Molecular Mass: 215.07592
• Monoisotopic Mass: 213.99522024
• SMILES: O=C(/C=C/c1c(cccc1Cl)Cl)C
• Canonical SMILES: CC(=O)/C=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C10H8Cl2O/c1-7(13)5-6-8-9(11)3-2-4-10(8)12/h2-6H,1H3
• InChIKey: QUUBBGLIJLKARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(2,6-dichlorophenyl)but-3-en-2-one; 4-(2,6-dichlorophenyl)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(2,6-dichlorophenyl)but-3-en-2-one; 4-(2,6-dichlorophenyl)but-3-en-2-one
• Synonyms: 4-(2,6-Dichlorophenyl)-3-buten-2-one; 2,6-Dichlorobenzylideneacetone; 4-(2,6-dichlorophenyl)but-3-en-2-one; 2,6-二氯苯亚甲基丙酮

Database IDs

• CAS Number: 81559-89-9
• MDL Number: MFCD00051609
• PubChem SID: 162068366
• PubChem CID: 5708785

CALCULATED PROPERTIES

• Acid pKa: 19.66615
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6738012
• LogD (pH = 7.4): 3.6738012
• Log P: 3.6738012
• Molar Refractivity: 56.2206 cm^3
• Polarizability: 21.355297 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-136°C/2mm
• Refractive Index: 1.5920

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%; 98%