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| CAS No.: | 94-89-3 |
|---|---|
| Name: | 3-[(2-Chlorophenyl)amino]propanenitrile |
| Molecular Structure: | |
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| Formula: | C9H9ClN2 |
| Molecular Weight: | 180.637 |
| Synonyms: | Propionitrile,3-(o-chloroanilino)- (6CI,8CI);3-(2-Chlorophenylamino)propanenitrile;3-(o-Chloranilino)propionitrile; |
| EINECS: | 202-373-7 |
| Density: | 1.226 g/cm3 |
| Boiling Point: | 358.4 °C at 760 mmHg |
| Flash Point: | 170.6 °C |
| Appearance: | Light brown transparent oily liquid |
| PSA: | 35.82000 |
| LogP: | 2.73858 |
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Specification
The 3-[(2-Chlorophenyl)amino]propanenitrile with the CAS number 94-89-3 is also called Propanenitrile,3-[(2-chlorophenyl)amino]-. Its molecular formula is C9H9ClN2. The EINECS registry number is 202-373-7. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 1.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): 1.44; (5)ACD/BCF (pH 5.5): 7.27; (6)ACD/BCF (pH 7.4): 7.28; (7)ACD/KOC (pH 5.5): 144.02; (8)ACD/KOC (pH 7.4): 144.06; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 27.03 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 49.93 cm3; (15)Molar Volume: 147.2 cm3; (16)Polarizability: 19.79×10-24cm3; (17)Surface Tension: 49.1 dyne/cm; (18)Enthalpy of Vaporization: 60.39 kJ/mol; (19)Vapour Pressure: 2.55×10-5 mmHg at 25°C.
Uses: This chemical can react with maleic acid anhydride to prepare N-(2-cyanoethyl)-2'-chloromaleanilic acid. This reaction needs solvent dioxane at temperature of 100°C. The reaction time is 48 hours. The yield is 44%.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccccc1NCCC#N
(2)InChI: InChI=1/C9H9ClN2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5,12H,3,7H2
(3)InChIKey: WZAUNZSICROOPY-UHFFFAOYAU