1,3-bis(4-chlorophenyl)prop-2-en-1-one

• ChemBase ID: 82255
• Molecular Formular: C15H10Cl2O
• Molecular Mass: 277.1453
• Monoisotopic Mass: 276.0108703
• SMILES: O=C(c1ccc(cc1)Cl)/C=C/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H10Cl2O/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10H
• InChIKey: YMEMCRBNZSLQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(4-chlorophenyl)prop-2-en-1-one; (2E)-1,3-bis(4-chlorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1,3-bis(4-chlorophenyl)prop-2-en-1-one; (2E)-1,3-bis(4-chlorophenyl)prop-2-en-1-one
• Synonyms: 1,3-bis(4-Chlorophenyl)prop-2-en-1-one; 4,4'-Dichlorochalcone; 4'-Chloro-2-(4-chlorobenzylidene)acetophenone; 4,4'-Dichlorochalcone; 4,4'-二氯查耳酮

Database IDs

• CAS Number: 19672-59-4
• MDL Number: MFCD00018704
• Beilstein Number: 2331589
• PubChem SID: 162069374
• PubChem CID: 5377011

CALCULATED PROPERTIES

• Acid pKa: 16.81071
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.098415
• LogD (pH = 7.4): 5.098415
• Log P: 5.098415
• Molar Refractivity: 76.4866 cm^3
• Polarizability: 29.054012 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 156-160°C

Safety Information

• RTECS: UD5572635
• TSCA Listed: 否

Product Information

• Purity: 98+%