1-(4-chlorophenyl)-3-phenylprop-2-en-1-one

• ChemBase ID: 77006
• Molecular Formular: C15H11ClO
• Molecular Mass: 242.70024
• Monoisotopic Mass: 242.04984265
• SMILES: O=C(c1ccc(cc1)Cl)/C=C/c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C15H11ClO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11H
• InChIKey: HIINIOLNGCQCSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-phenylprop-2-en-1-one; (2E)-1-(4-chlorophenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-phenylprop-2-en-1-one; (2E)-1-(4-chlorophenyl)-3-phenylprop-2-en-1-one
• Synonyms: 4′-Chlorochalcone; Benzilidene-4-chloroacetophenone; 4'-Chlorochalcone 98%; 2-Benzylidene-4'-chloroacetophenone; 4'-Chlorochalcone; 4′-氯查耳酮; 4'-氯查耳酮

Database IDs

• CAS Number: 956-02-5
• EC Number: 000-000-0
• MDL Number: MFCD00016343
• Beilstein Number: 642281
• PubChem SID: 162041905; 24879734
• PubChem CID: 5377008

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 16.865234
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.49437
• LogD (pH = 7.4): 4.49437
• Log P: 4.49437
• Molar Refractivity: 71.6818 cm^3
• Polarizability: 27.2061 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 97-100°C; 97-101 °C(lit.); 98-100°C

Safety Information

• Storage Warning: Irritant
• RTECS: UD5572990
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98+%
• Linear Formula: ClC6H4COCH=CHC6H5