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

• ChemBase ID: 84859
• Molecular Formular: C15H11ClO
• Molecular Mass: 242.70024
• Monoisotopic Mass: 242.04984265
• SMILES: O=C(c1ccccc1)/C=C/c1c(cccc1)Cl
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C15H11ClO/c16-14-9-5-4-6-12(14)10-11-15(17)13-7-2-1-3-8-13/h1-11H
• InChIKey: IGSYOTSSTZUGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-1-phenylprop-2-en-1-one; 3-(2-chlorophenyl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-1-phenylprop-2-en-1-one; 3-(2-chlorophenyl)-1-phenylprop-2-en-1-one
• Synonyms: 3-(2-Chlorophenyl)-1-phenyl-2-propen-1-one; 2-Chlorochalcone, predominantly trans; 2-Chlorochalcone; 3-(2-Chlorophenyl)-1-phenylprop-2-en-1-one; 3-(2-氯苯基)-1-苯基丙-2-烯-1-酮; 2-氯查耳酮（主要为反式异构体）

Database IDs

• CAS Number: 22966-11-6
• MDL Number: MFCD00018310
• PubChem SID: 162071975; 24869754
• PubChem CID: 5388549

CALCULATED PROPERTIES

• Acid pKa: 16.354763
• 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: 27.207603 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-52 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• RTECS: UD5572993
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: ClC6H4CH=CHCOC6H5

DETAILS

Sigma Aldrich - 460850

Packaging
25 g in glass bottle