3-(4-chlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one

• ChemBase ID: 84938
• Molecular Formular: C16H13ClO
• Molecular Mass: 256.72682
• Monoisotopic Mass: 256.06549272
• SMILES: O=C(c1ccc(cc1)C)/C=C/c1ccc(cc1)Cl
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C16H13ClO/c1-12-2-7-14(8-3-12)16(18)11-6-13-4-9-15(17)10-5-13/h2-11H,1H3
• InChIKey: WSEZVGWJTWBTQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
• Synonyms: (2E)-3-(4-Chlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one; (2E)-3-(4-Chlorophenyl)-1-(4-methylphenyl)-1-oxoprop-2-ene; trans-4-Chloro-4'-methylchalcone

Database IDs

• MDL Number: MFCD00016346
• PubChem SID: 162072054
• PubChem CID: 5368443

CALCULATED PROPERTIES

• Acid pKa: 16.99583
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0077915
• LogD (pH = 7.4): 5.0077915
• Log P: 5.0077915
• Molar Refractivity: 76.723 cm^3
• Polarizability: 28.966154 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 143-145°C

Safety Information

• Storage Warning: Harmful/Irritant