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CAS No.: | 138716-53-7 |
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Name: | 2-[(DIMETHYLAMINO)METHYLENE]-3-(4-BIPHENYLYL)-3-OXO-PROPANENITRILE |
Molecular Structure: | |
Formula: | C18H16N2O |
Molecular Weight: | 276.33 |
Synonyms: | 2-[(Dimethylamino)methylene]-3-(4-biphenylyl)-3-oxo-propanenitrile; |
EINECS: | 604-604-1 |
Density: | 1.122 g/cm3 |
Boiling Point: | 509.614 °C at 760 mmHg |
Flash Point: | 262.005 °C |
Hazard Symbols: | Xi |
PSA: | 44.10000 |
LogP: | 3.50538 |
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The 2-(Biphenyl-4-ylcarbonyl)-3-(dimethylamino)acrylonitrile, with the CAS registry number 138716-53-7, is also known as 2-[(Dimethylamino)methylene]-3-(4-biphenylyl)-3-oxo-propanenitrile. This chemical's molecular formula is C18H16N2O and molecular weight is 276.33. What's more, its IUPAC name is 3-(Dimethylamino)-2-(4-phenylbenzoyl)prop-2-enenitrile. In addition, this chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about 2-(Biphenyl-4-ylcarbonyl)-3-(dimethylamino)acrylonitrile are: (1)ACD/LogP: 3.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.728; (4)ACD/LogD (pH 7.4): 3.729; (5)ACD/BCF (pH 5.5): 401.462; (6)ACD/BCF (pH 7.4): 401.488; (7)ACD/KOC (pH 5.5): 2542.64; (8)ACD/KOC (pH 7.4): 2542.805; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.1 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 82.94 cm3; (15)Molar Volume: 246.328 cm3; (16)Polarizability: 32.88×10-24 cm3; (17)Surface Tension: 46.236 dyne/cm; (18)Density: 1.122 g/cm3; (19)Flash Point: 262.005 °C; (20)Enthalpy of Vaporization: 78.019 kJ/mol; (21)Boiling Point: 509.614 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CN(C)C=C(C#N)C(=O)c1ccc(cc1)c2ccccc2
(2) InChI: InChI=1/C18H16N2O/c1-20(2)13-17(12-19)18(21)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,1-2H3
(3) InChIKey: AYEFOUQDSVWIDL-UHFFFAOYAQ