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96219-81-7

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Basic Information
CAS No.: 96219-81-7
Name: 2-[(DIMETHYLAMINO)METHYLENE]-3-(2-NAPHTHYL)-3-OXO-PROPANENITRILE
Molecular Structure:
Molecular Structure of 96219-81-7 (2-[(DIMETHYLAMINO)METHYLENE]-3-(2-NAPHTHYL)-3-OXO-PROPANENITRILE)
Formula: C16H14N2O
Molecular Weight: 250.3
Synonyms: 2-[(Dimethylamino)methylene]-3-(2-naphthyl)-3-oxo-propanenitrile;
EINECS: 604-604-1
Density: 1.163 g/cm3
Boiling Point: 488.951 °C at 760 mmHg
Flash Point: 249.509 °C
Hazard Symbols: IrritantXi
PSA: 44.10000
LogP: 2.99158
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Specification

The 3-(Dimethylamino)-2-(2-naphthoyl)acrylonitrile, with the CAS registry number 96219-81-7, is also known as 2-[(Dimethylamino)methylene]-3-(2-naphthyl)-3-oxo-propanenitrile. This chemical's molecular formula is C16H14N2O and molecular weight is 250.3. What's more, its IUPAC name is 3-(Dimethylamino)-2-(naphthalene-2-carbonyl)prop-2-enenitrile. In addition, when you are using this chemical, please be cautious about it. Because this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 3-(Dimethylamino)-2-(2-naphthoyl)acrylonitrile are: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.985; (4)ACD/LogD (pH 7.4): 2.985; (5)ACD/BCF (pH 5.5): 109.245; (6)ACD/BCF (pH 7.4): 109.25; (7)ACD/KOC (pH 5.5): 1001.593; (8)ACD/KOC (pH 7.4): 1001.643; (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: 1.626; (14)Molar Refractivity: 76.19 cm3; (15)Molar Volume: 215.159 cm3; (16)Polarizability: 30.204×10-24 cm3; (17)Surface Tension: 50.233 dyne/cm; (18)Density: 1.163 g/cm3; (19)Flash Point: 249.509 °C; (20)Enthalpy of Vaporization: 75.516 kJ/mol; (21)Boiling Point: 488.951 °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)c1ccc2ccccc2c1
(2) InChI: InChI=1/C16H14N2O/c1-18(2)11-15(10-17)16(19)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,1-2H3
(3) InChIKey: JFTYRFVZROBFLT-UHFFFAOYAD