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| CAS No.: | 42413-59-2 |
|---|---|
| Name: | 1-(4-Chlorophenyl)-1-phenylacetone |
| Molecular Structure: | |
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| Formula: | C15H13ClO |
| Molecular Weight: | 244.721 |
| Synonyms: | 2-Propanone,1-(p-chlorophenyl)-1-phenyl- (6CI,7CI); |
| EINECS: | 255-813-5 |
| Density: | 1.156 g/cm3 |
| Boiling Point: | 341.4 °C at 760 mmHg |
| Flash Point: | 198.5 °C |
| PSA: | 17.07000 |
| LogP: | 4.06090 |
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Specification
The 1-(4-Chlorophenyl)-1-phenylacetone, with the CAS registry number 42413-59-2, is also known as 2-Propanone, 1-(4-chlorophenyl)-1-phenyl-. Its EINECS registry number is 255-813-5. This chemical's molecular formula is C15H13ClO and molecular weight is 244.72. Its IUPAC name is called 1-(4-chlorophenyl)-1-phenylpropan-2-one.
Physical properties of 1-(4-Chlorophenyl)-1-phenylacetone: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.58; (4)ACD/LogD (pH 7.4): 3.58; (5)ACD/BCF (pH 5.5): 311.56; (6)ACD/BCF (pH 7.4): 311.56; (7)ACD/KOC (pH 5.5): 2120.72; (8)ACD/KOC (pH 7.4): 2120.72; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.573; (13)Molar Refractivity: 69.76 cm3; (14)Molar Volume: 211.6 cm3; (15)Surface Tension: 41.5 dyne/cm; (16)Density: 1.156 g/cm3; (17)Flash Point: 198.5 °C; (18)Enthalpy of Vaporization: 58.51 kJ/mol; (19)Boiling Point: 341.4 °C at 760 mmHg; (20)Vapour Pressure: 8.04E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C(C1=CC=CC=C1)C2=CC=C(C=C2)Cl
(2)InChI: InChI=1S/C15H13ClO/c1-11(17)15(12-5-3-2-4-6-12)13-7-9-14(16)10-8-13/h2-10,15H,1H3
(3)InChIKey: HPHDIGRPTJQBIS-UHFFFAOYSA-N