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CAS No.: | 96232-41-6 |
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Name: | 2-[(DIMETHYLAMINO)METHYLENE]-3-(4-METHYLPHENYL)-3-OXO-PROPANENITRILE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C13H14N2O |
Molecular Weight: | 214.267 |
Synonyms: | 3-(Dimethylamino)-2-(4-methylbenzoyl)acrylonitrile; |
Density: | 1.086 g/cm3 |
Melting Point: | 132-134 °C |
Boiling Point: | 420.897 °C at 760 mmHg |
Flash Point: | 208.351 °C |
Hazard Symbols: | Xi |
PSA: | 44.10000 |
LogP: | 2.14678 |
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The 2-[(Dimethylamino)methylene]-3-(4-methylphenyl)-3-oxopropanenitrile, with the CAS registry number 96232-41-6, is also known as 3-(Dimethylamino)-2-(4-methylbenzoyl)acrylonitrile. This chemical's molecular formula is C13H14N2O and molecular weight is 214.26. What's more, its IUPAC name is 3-(Dimethylamino)-2-(4-methylbenzoyl)prop-2-enenitrile. Its systematic name is (2E)-3-(Dimethylamino)-2-(4-methylbenzoyl)prop-2-enenitrile. In addition, this chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about 2-[(Dimethylamino)methylene]-3-(4-methylphenyl)-3-oxopropanenitrile are: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 40; (6)ACD/BCF (pH 7.4): 40; (7)ACD/KOC (pH 5.5): 490; (8)ACD/KOC (pH 7.4): 490; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.1 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 63.173 cm3; (15)Molar Volume: 197.318 cm3; (16)Polarizability: 25.044×10-24 cm3; (17)Surface Tension: 43.456 dyne/cm; (18)Density: 1.086 g/cm3; (19)Flash Point: 208.351 °C; (20)Enthalpy of Vaporization: 67.483 kJ/mol; (21)Boiling Point: 420.897 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccc(cc1)C)C(\C#N)=C\N(C)C
(2) InChI: InChI=1/C13H14N2O/c1-10-4-6-11(7-5-10)13(16)12(8-14)9-15(2)3/h4-7,9H,1-3H3/b12-9+
(3) InChIKey: FNUVUUPRYIYVRL-FMIVXFBMBX