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| Name |
Benzenepropanenitrile, a-[(dimethylamino)methylene]-b-oxo-3-(trifluoromethyl)- |
EINECS | N/A |
| CAS No. | 96232-39-2 | Density | 1.25 g/cm3 |
| PSA | 44.10000 | LogP | 2.85718 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C13H11F3N2O | Boiling Point | 405.1 °C at 760mmHg |
| Molecular Weight | 268.23 | Flash Point | 198.8 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-[(DIMETHYLAMINO)METHYLENE]-3-OXO-3-(3-TRIFLUOROMETHYLPHENYL)PROPANENITRILE;2-[(DIMETHYLAMINO)METHYLENE]-3-OXO-3-(3-TRIFLUOROMETHYLPHENYL)PROPANENITRILE, 95+% |
Benzenepropanenitrile, a-[(dimethylamino)methylene]-b-oxo-3-(trifluoromethyl)- 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
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