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CAS No.: | 41833-57-2 |
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Name: | 3-[(4-CHLOROPHENYL)AMINO]PROPANENITRILE |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C9H9ClN2 |
Molecular Weight: | 180.637 |
Synonyms: | Propionitrile,3-p-chloroanilino- (6CI);b-(p-Chloroanilino)propionitrile; |
Density: | 1.226 g/cm3 |
Melting Point: | 72-73 °C(Solv: ethanol (64-17-5)) |
Boiling Point: | 381.3 °C at 760 mmHg |
Flash Point: | 184.4 °C |
PSA: | 35.82000 |
LogP: | 2.73858 |
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The CAS registry number of Propanenitrile,3-[(4-chlorophenyl)amino]- is 41833-57-2. This chemical is also named as ZINC01792747. In addition, its molecular formula is C9H9ClN2 and molecular weight is 180.6342. Its IUPAC name is called 3-(4-chloroanilino)propanenitrile.
Physical properties about Propanenitrile,3-[(4-chlorophenyl)amino]- are: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.71; (5)ACD/BCF (pH 5.5): 11.74; (6)ACD/BCF (pH 7.4): 11.79; (7)ACD/KOC (pH 5.5): 202.72; (8)ACD/KOC (pH 7.4): 203.48; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.593; (13)Molar Refractivity: 49.93 cm3; (14)Molar Volume: 147.2 cm3; (15)Surface Tension: 49.1 dyne/cm; (16)Density: 1.226 g/cm3; (17)Flash Point: 184.4 °C; (18)Enthalpy of Vaporization: 62.95 kJ/mol; (19)Boiling Point: 381.3 °C at 760 mmHg.
Uses of Propanenitrile,3-[(4-chlorophenyl)amino]-: it can be used to produce 2-[2-(4-chloro-phenylamino)-ethyl]-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-ylamine. It will need reagent HCl gas and solvent dioxane with reaction time of 6 hours. The yield is about 69 %.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(NCCC#N)cc1
(2)InChI: InChI=1/C9H9ClN2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5,12H,1,7H2
(3)InChIKey: CNFGGHYTGAQWEQ-UHFFFAOYAT