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96232-39-2

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Basic Information
CAS No.: 96232-39-2
Name: 2-[(DIMETHYLAMINO)METHYLENE]-3-OXO-3-(3-TRIFLUOROMETHYLPHENYL)PROPANENITRILE
Molecular Structure:
Molecular Structure of 96232-39-2 (2-[(DIMETHYLAMINO)METHYLENE]-3-OXO-3-(3-TRIFLUOROMETHYLPHENYL)PROPANENITRILE)
Formula: C13H11F3N2O
Molecular Weight: 268.23
Synonyms: 2-[(DIMETHYLAMINO)METHYLENE]-3-OXO-3-(3-TRIFLUOROMETHYLPHENYL)PROPANENITRILE;2-[(DIMETHYLAMINO)METHYLENE]-3-OXO-3-(3-TRIFLUOROMETHYLPHENYL)PROPANENITRILE, 95+%
Density: 1.25 g/cm3
Boiling Point: 405.1 °C at 760mmHg
Flash Point: 198.8 °C
PSA: 44.10000
LogP: 2.85718
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Specification

The Benzenepropanenitrile, a-[(dimethylamino)methylene]-b-oxo-3-(trifluoromethyl)- is an organic compound with the formula C13H11F3N2O. The IUPAC name of this chemical is (E)-3-(dimethylamino)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile. With the CAS registry number 96232-39-2, it is also named as 3-(Dimethylamino)-2-[3-(trifluoromethyl)benzoyl]acrylonitrile.

The other characteristics of Benzenepropanenitrile, a-[(dimethylamino)methylene]-b-oxo-3-(trifluoromethyl)- can be summarized as: (1)ACD/LogP: 3.01; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 44.1 Å2; (7)Index of Refraction: 1.502; (8)Molar Refractivity: 63.32 cm3; (9)Molar Volume: 214.5 cm3; (10)Polarizability: 25.1×10-24 cm3; (11)Surface Tension: 36.1 dyne/cm; (12)Density: 1.25 g/cm3; (13)Flash Point: 198.8 °C; (14)Enthalpy of Vaporization: 65.67 kJ/mol; (15)Boiling Point: 405.1 °C at 760 mmHg; (16)Vapour Pressure: 8.96E-07 mmHg at 25°C; (17)Rotatable Bond Count: 3; (18)Exact Mass: 268.082348; (19)MonoIsotopic Mass: 268.082348; (20)Topological Polar Surface Area: 44.1; (21)Heavy Atom Count: 19; (22)Complexity: 417.

People can use the following data to convert to the molecule structure.
1. SMILES:FC(F)(F)c1cccc(C(=O)C(\C#N)=C\N(C)C)c1
2. InChI:InChI=1/C13H11F3N2O/c1-18(2)8-10(7-17)12(19)9-4-3-5-11(6-9)13(14,15)16/h3-6,8H,1-2H3/b10-8+ 
3. InChIKey:ACZKAQKOMNTKPR-CSKARUKUBC
4. Std. InChI:InChI=1S/C13H11F3N2O/c1-18(2)8-10(7-17)12(19)9-4-3-5-11(6-9)13(14,15)16/h3-6,8H,1-2H3/b10-8+ 
5. Std. InChIKey:ACZKAQKOMNTKPR-CSKARUKUSA-N