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Name |
Benzenepropanenitrile,4-chloro-a-[(dimethylamino)methylene]-b-oxo- |
EINECS | 604-604-1 |
CAS No. | 52200-16-5 | Density | 1.215g/cm3 |
PSA | 44.10000 | LogP | 2.49178 |
Solubility | N/A | Melting Point |
110-112°C |
Formula | C12H11ClN2O | Boiling Point | 436.619 °C at 760 mmHg |
Molecular Weight | 234.685 | Flash Point | 217.86 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
2-(4-Chlorobenzoyl)-3-(dimethylamino)acrylonitrile; |
The Benzenepropanenitrile,4-chloro-a-[(dimethylamino)methylene]-b-oxo-, with CAS registry number 52200-16-5, has the systematic name of (2E)-2-(4-chlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile. Besides this, it is also called 2-[(Dimethylamino)methylene]-3-(4-chlorophenyl)-3-oxo-propanenitrile. And the chemical formula of this chemical is C12H11ClN2O.
Physical properties of Benzenepropanenitrile,4-chloro-a-[(dimethylamino)methylene]-b-oxo-: (1)ACD/LogP: 2.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 69; (6)ACD/BCF (pH 7.4): 69; (7)ACD/KOC (pH 5.5): 718; (8)ACD/KOC (pH 7.4): 718; (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: 1.569; (14)Molar Refractivity: 63.243 cm3; (15)Molar Volume: 192.994 cm3; (16)Polarizability: 25.071×10-24cm3; (17)Surface Tension: 46.821 dyne/cm; (18)Density: 1.216 g/cm3; (19)Flash Point: 217.86 °C; (20)Enthalpy of Vaporization: 69.31 kJ/mol; (21)Boiling Point: 436.619 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(Cl)cc1)C(\C#N)=C\N(C)C
(2)InChI: InChI=1/C12H11ClN2O/c1-15(2)8-10(7-14)12(16)9-3-5-11(13)6-4-9/h3-6,8H,1-2H3/b10-8+
(3)InChIKey: BVQNAFCXKKEMQX-CSKARUKUBN
(4)Std. InChI: InChI=1S/C12H11ClN2O/c1-15(2)8-10(7-14)12(16)9-3-5-11(13)6-4-9/h3-6,8H,1-2H3/b10-8+
(5)Std. InChIKey: BVQNAFCXKKEMQX-CSKARUKUSA-N