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96219-74-8

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Basic Information
CAS No.: 96219-74-8
Name: 2-[(DIMETHYLAMINO)METHYLENE]-3-(4-METHOXYPHENYL)-3-OXO-PROPANENITRILE
Molecular Structure:
Molecular Structure of 96219-74-8 (2-[(DIMETHYLAMINO)METHYLENE]-3-(4-METHOXYPHENYL)-3-OXO-PROPANENITRILE)
Formula: C13H14N2O2
Molecular Weight: 230.26
Synonyms: 3-(Dimethylamino)-2-(4-methoxybenzoyl)acrylonitrile;3-(Dimethylamino)-2-[(4-methoxyphenyl)carbonyl]prop-2-enenitrile;
Density: 1.122 g/cm3
Boiling Point: 445.7 °C at 760 mmHg
Flash Point: 223.4 °C
Hazard Symbols: IrritantXi
PSA: 53.33000
LogP: 1.84698
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Specification

The Benzenepropanenitrile, α-[(dimethylamino)methylene]-4-methoxy-β-oxo-, with the CAS registry number 96219-74-8, is also known as 3-(Dimethylamino)-2-(4-methoxybenzoyl)acrylonitrile. This chemical's molecular formula is C13H14N2O2 and molecular weight is 230.26. What's more, its systematic name is 3-(dimethylamino)-2-[(4-methoxyphenyl)carbonyl]prop-2-enenitrile. 

Physical properties of Benzenepropanenitrile, α-[(dimethylamino)methylene]-4-methoxy-β-oxo- are: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 53.33 Å2; (7)Index of Refraction: 1.547; (8)Molar Refractivity: 65.02 cm3; (9)Molar Volume: 205 cm3; (10)Polarizability: 25.77×10-24cm3; (11)Surface Tension: 43.1 dyne/cm; (12)Density: 1.122 g/cm3; (13)Flash Point: 223.4 °C; (14)Enthalpy of Vaporization: 70.37 kJ/mol; (15)Boiling Point: 445.7 °C at 760 mmHg; (16)Vapour Pressure: 3.87E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN(C)C=C(C#N)C(=O)C1=CC=C(C=C1)OC
(2)Isomeric SMILES: CN(C)/C=C(/C#N)\C(=O)C1=CC=C(C=C1)OC
(3)InChI: InChI=1S/C13H14N2O2/c1-15(2)9-11(8-14)13(16)10-4-6-12(17-3)7-5-10/h4-7,9H,1-3H3/b11-9-
(4)InChIKey: UHFQKFDTQWMNFZ-LUAWRHEFSA-N