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96219-78-2

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Basic Information
CAS No.: 96219-78-2
Name: 2-[(DIMETHYLAMINO)METHYLENE]-3-(3,4-METHYLENEDIOXYPHENYL)-3-OXO-PROPANENITRILE
Molecular Structure:
Molecular Structure of 96219-78-2 (2-[(DIMETHYLAMINO)METHYLENE]-3-(3,4-METHYLENEDIOXYPHENYL)-3-OXO-PROPANENITRILE)
Formula: C13H12N2O3
Molecular Weight: 244.25
Synonyms: (E)-2-(1,3-Benzodioxole-5-carbonyl)-3-(dimethylamino)prop-2-enenitrile;
Density: 1.27 g/cm3
Boiling Point: 483.5 °C at 760 mmHg
Flash Point: 246.2 °C
Hazard Symbols: IrritantXi
PSA: 62.56000
LogP: 1.56708
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Specification

The 2-[(Dimethylamino)methylene]-3-(3, 4-methylenedioxyphenyl)-3-oxo-propanenitrile, with the CAS registry number 96219-78-2, is also known as (E)-2-(1, 3-Benzodioxole-5-carbonyl)-3-(dimethylamino)prop-2-enenitrile. This chemical's molecular formula is C13H12N2O3 and molecular weight is 244.25. What's more, its IUPAC name is 2-(1, 3-Benzodioxole-5-carbonyl)-3-(dimethylamino)prop-2-enenitrile. In addition, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 2-[(Dimethylamino)methylene]-3-(3, 4-methylenedioxyphenyl)-3-oxo-propanenitrile are: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 2.07; (5)#H bond acceptors: 5; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 62.56 Å2; (9)Index of Refraction: 1.585; (10)Molar Refractivity: 64.5 cm3; (11)Molar Volume: 192.2 cm3; (12)Polarizability: 25.57×10-24 cm3; (13)Surface Tension: 55.3 dyne/cm; (14)Density: 1.27 g/cm3; (15)Flash Point: 246.2 °C; (16)Enthalpy of Vaporization: 74.87 kJ/mol; (17)Boiling Point: 483.5 °C at 760 mmHg; (18)Vapour Pressure: 1.66E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CN(C)C=C(C#N)C(=O)c1ccc2c(c1)OCO2
(2)InChI: InChI=1/C13H12N2O3/c1-15(2)7-10(6-14)13(16)9-3-4-11-12(5-9)18-8-17-11/h3-5,7H,8H2,1-2H3/b10-7+
(3) InChIKey: TYZHMCBEWHZKLQ-JXMROGBWBH