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CAS No.: | 52200-09-6 |
---|---|
Name: | 2-[(DIMETHYLAMINO)METHYLENE]-3-OXO-3-PHENYLPROPANENITRILE |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C12H12N2O |
Molecular Weight: | 200.24 |
Synonyms: | 2-Benzoyl-3-(dimethylamino)acrylonitrile; |
Density: | 1.106 g/cm3 |
Melting Point: | 128-129℃ |
Boiling Point: | 395.7 °C at 760 mmHg |
Flash Point: | 193.1 °C |
Hazard Symbols: | Xi |
PSA: | 44.10000 |
LogP: | 1.83838 |
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The Benzenepropanenitrile, α-[(dimethylamino)methylene]-β-oxo-, with CAS registry number 52200-09-6, has the systematic name of (2E)-3-(dimethylamino)-2-(phenylcarbonyl)prop-2-enenitrile. Besides this, it is also called 2-[(Dimethylamino)methylene]-3-oxo-3-phenylpropanenitrile. And the chemical formula of this chemical is C12H12N2O.
Physical properties of Benzenepropanenitrile, α-[(dimethylamino)methylene]-β-oxo-: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 44.1 Å2; (7)Index of Refraction: 1.557; (8)Molar Refractivity: 58.34 cm3; (9)Molar Volume: 181 cm3; (10)Polarizability: 23.13×10-24cm3; (11)Surface Tension: 45 dyne/cm; (12)Density: 1.106 g/cm3; (13)Flash Point: 193.1 °C; (14)Enthalpy of Vaporization: 64.59 kJ/mol; (15)Boiling Point: 395.7 °C at 760 mmHg; (16)Vapour Pressure: 1.81E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(\C#N)=C\N(C)C)c1ccccc1
(2)InChI: InChI=1/C12H12N2O/c1-14(2)9-11(8-13)12(15)10-6-4-3-5-7-10/h3-7,9H,1-2H3/b11-9+
(3)InChIKey: ZHLDDWYMGDGHRL-PKNBQFBNBD
(4)Std. InChI: InChI=1S/C12H12N2O/c1-14(2)9-11(8-13)12(15)10-6-4-3-5-7-10/h3-7,9H,1-2H3/b11-9+
(5)Std. InChIKey: ZHLDDWYMGDGHRL-PKNBQFBNSA-N