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CAS No.: | 2979-51-3 |
---|---|
Name: | N-TRANS-CINNAMOYLIMIDAZOLE |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C12H10N2O |
Molecular Weight: | 198.224 |
Synonyms: | 1H-Imidazole,1-(1-oxo-3-phenyl-2-propenyl)- (9CI);Imidazole, 1-cinnamoyl- (6CI,7CI,8CI);1-[(2E)-3-phenylprop-2-enoyl]-1H-imidazole;1H-Imidazole, 1- (1-oxo-3-phenyl-2-propenyl)-, (E)-;1H-Imidazole, 1-((2E)-1-oxo-3-phenyl-2-propenyl)-;Imidazole, 1-cinnamoyl-, (E)-;Imidazole, 1-cinnamoyl-, trans-;1-(1-Oxo-3-phenylallyl)-1H-imidazole; |
EINECS: | 221-036-5 |
Density: | 1.09g/cm3 |
Melting Point: | 127-133 °C |
Boiling Point: | 391.8 °C at 760 mmHg |
Flash Point: | 190.7 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 34.89000 |
LogP: | 2.23670 |
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The 2-Propen-1-one,1-(1H-imidazol-1-yl)-3-phenyl-, with the CAS registry number 2979-51-3 and EINECS registry number 221-036-5, has the systematic name of 1-[(2E)-3-phenylprop-2-enoyl]-1H-imidazole. It is harmful if swallowed. And the molecular formula of the chemical is C12H10N2O. What's more, it should be stored at 0-6°C.
The characteristics of 2-Propen-1-one,1-(1H-imidazol-1-yl)-3-phenyl- are as followings: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 24.7; (6)ACD/BCF (pH 7.4): 24.85; (7)ACD/KOC (pH 5.5): 345; (8)ACD/KOC (pH 7.4): 347.07; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 60.61 cm3; (15)Molar Volume: 181.5 cm3; (16)Polarizability: 24.02×10-24cm3; (17)Surface Tension: 44 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 190.7 °C; (20)Enthalpy of Vaporization: 64.14 kJ/mol; (21)Boiling Point: 391.8 °C at 760 mmHg; (22)Vapour Pressure: 2.41E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(/C=C/c1ccccc1)n2ccnc2
(2)InChI: InChI=1/C12H10N2O/c15-12(14-9-8-13-10-14)7-6-11-4-2-1-3-5-11/h1-10H/b7-6+
(3)InChIKey: XVGXMXZUJNAGFZ-VOTSOKGWBD