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2-Chloropropionitrile

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Name

2-Chloropropionitrile

EINECS 216-570-0
CAS No. 1617-17-0 Density 1.075g/cm3
Solubility Melting Point
Formula C3H4ClN Boiling Point 122.4 °C at 760 mmHg
Molecular Weight 89.52 Flash Point 33.3 °C
Transport Information Appearance
Safety 16-26-27-36/37/39-45 Risk Codes 10-23/24/25-36/37/38
Molecular Structure Molecular Structure of 1617-17-0 (Propanenitrile,2-chloro- (9CI)) Hazard Symbols ToxicT
Synonyms

Propionitrile,2-chloro- (6CI,7CI,8CI);(?à)-2-Chloropropionitrile;2-Chloropropanenitrile;2-Chloropropionitrile;a-Chloropropionitrile;

 

2-Chloropropionitrile Specification

The 2-Chloropropionitrile, with CAS registry number 1617-17-0, belongs to the following product categories: (1)C1 to C5; (2)Cyanides/Nitriles; (3)Nitrogen Compounds. Its systematic name and its IUPAC name are the same, which is (2S)-2-chloropropanenitrile. What's more, its EINECS is 216-570-0.

Physical properties about this chemical are: (1)ACD/LogP: 0.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.48; (4)ACD/LogD (pH 7.4): 0.48; (5)ACD/BCF (pH 5.5): 1.37; (6)ACD/BCF (pH 7.4): 1.37; (7)ACD/KOC (pH 5.5): 43.6; (8)ACD/KOC (pH 7.4): 43.6; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.411; (14)Molar Refractivity: 20.66 cm3; (15)Molar Volume: 83.2 cm3; (16)Polarizability: 8.19×10-24cm3; (17)Surface Tension: 30.5 dyne/cm; (18)Enthalpy of Vaporization: 36.04 kJ/mol; (19)Vapour Pressure: 14 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-chloro-propionic acid amide. This reaction will need reagent phosphorus pentoxide.

Uses of 2-Chloropropionitrile: it can be used to produce 2-(2-oxo-benzothiazol-3-yl)-propionitrile. This reaction will need reagent K2CO3 and solvent dimethylformamide. The reaction time is 24 hour(s) with reaction temperature of 85 ℃. The yield is about 83%.

When you are using this chemical, please be cautious about it as the following:
Firstly, the 2-Chloropropionitrile is flammable, so keep it away from sources of ignition. And this chemical is toxic by inhalation, in contact with skin and if swallowed.
Secondly, this chemical irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. After use it, take off immediately all contaminated clothing. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: Cl[C@H](C#N)C
(2)InChI: InChI=1/C3H4ClN/c1-3(4)2-5/h3H,1H3/t3-/m0/s1
(3)InChIKey: JNAYPRPPXRWGQO-VKHMYHEABD
(4)Std. InChI: InChI=1S/C3H4ClN/c1-3(4)2-5/h3H,1H3/t3-/m0/s1
(5)Std. InChIKey: JNAYPRPPXRWGQO-VKHMYHEASA-N

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