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| CAS No.: | 147054-81-7 |
|---|---|
| Name: | 4-Phenylaminopent-3-en-2-one |
| Molecular Structure: | |
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| Formula: | C11H13NO |
| Molecular Weight: | 175.23 |
| Synonyms: | 4-Phenylamino-pent-3-en-2-one;(E)-4-(Phenylamino)-3-penten-2-one |
| Density: | 1.059 g/cm3 |
| Boiling Point: | 297 °C |
| Flash Point: | 121 °C |
| PSA: | 29.10000 |
| LogP: | 2.66430 |
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Specification
The 4-Phenylaminopent-3-en-2-one, with the cas registry number of 147054-81-7, is also known as 3-Penten-2-one, 4-(phenylamino)-, (3E)- and (E)-4-(Phenylamino)-3-penten-2-one. Its molecular formula is C11H13NO and formula weight is 175.23. What's more, its systematic name is called (3E)-4-(Phenylamino)pent-3-en-2-one.
Physical properties about this chemical are: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/LogD (pH 7.4): 1.63; (5)ACD/BCF (pH 5.5): 10.12; (6)ACD/BCF (pH 7.4): 10.12; (7)ACD/KOC (pH 5.5): 182.39; (8)ACD/KOC (pH 7.4): 182.39; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 54.32 cm3; (15)Molar Volume: 165.4 cm3; (16)Surface Tension: 39.1 dyne/cm; (17)Density: 1.059 g/cm3; (18)Flash Point: 121.4 °C; (19)Enthalpy of Vaporization: 53.65 kJ/mol; (20)Boiling Point: 296.7 °C at 760 mmHg; (21)Vapour Pressure: 0.00141 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(/C=C(/Nc1ccccc1)C)C;
(2)InChI: InChI=1/C11H13NO/c1-9(8-10(2)13)12-11-6-4-3-5-7-11/h3-8,12H,1-2H3/b9-8+;
(3)InChIKey: JLTWHWBUKGOPLH-CMDGGOBGBO;
(4)Std. InChI: InChI=1S/C11H13NO/c1-9(8-10(2)13)12-11-6-4-3-5-7-11/h3-8,12H,1-2H3/b9-8+;
(5)Std. InChIKey: JLTWHWBUKGOPLH-CMDGGOBGSA-N.