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CAS No.: | 53778-71-5 |
---|---|
Name: | 3-chlorobutyronitrile |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C4H6ClN |
Molecular Weight: | 103.551 |
Synonyms: | Butyronitrile,3-chloro- (6CI);3-Chlorobutanenitrile;3-Chlorobutyronitrile; |
EINECS: | 258-762-7 |
Density: | 1.038 g/cm3 |
Boiling Point: | 180 °C at 760 mmHg |
Flash Point: | 70.6 °C |
PSA: | 23.79000 |
LogP: | 1.52738 |
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The Butanenitrile,3-chloro-, with the CAS registry number 53778-71-5, is also known as 3-Chlorobutyronitrile. Its EINECS number is 258-762-7. This chemical's molecular formula is C4H6ClN and molecular weight is 103.55. What's more, its systematic name is 3-chlorobutanenitrile.
Physical properties of Butanenitrile,3-chloro- are: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.53; (4)ACD/BCF (pH 5.5): 1.48; (5)ACD/KOC (pH 5.5): 46.09; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 23.79 Å2; (10)Index of Refraction: 1.421; (11)Molar Refractivity: 25.3 cm3; (12)Molar Volume: 99.7 cm3; (13)Polarizability: 10.03×10-24cm3; (14)Surface Tension: 31 dyne/cm; (15)Density: 1.038 g/cm3; (16)Flash Point: 70.6 °C; (17)Enthalpy of Vaporization: 41.63 kJ/mol; (18)Boiling Point: 180 °C at 760 mmHg; (19)Vapour Pressure: 0.915 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: ClC(C)CC#N
(2)InChI: InChI=1S/C4H6ClN/c1-4(5)2-3-6/h4H,2H2,1H3
(3)InChIKey: USFXKDONTUYBAU-UHFFFAOYSA-N