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2-Propenenitrile,2-(trifluoromethyl)-

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Name

2-Propenenitrile,2-(trifluoromethyl)-

EINECS N/A
CAS No. 381-84-0 Density 1.219 g/cm3
PSA 23.79000 LogP 1.62848
Solubility N/A Melting Point N/A
Formula C4H2F3N Boiling Point 118.9 °C at 760 mmHg
Molecular Weight 121.062 Flash Point 25.7 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 381-84-0 (2-TRIFLUOROMETHYL ACRYLONITRILE) Hazard Symbols IrritantXi,CorrosiveC
Synonyms

Acrylonitrile,2-(trifluoromethyl)- (6CI,7CI,8CI);2-(Trifluoromethyl)acrylonitrile;NSC221184;2-(Trifluoromethyl)prop-2-enenitrile;2-Cyano-3,3,3-trifluoropropene;

Article Data 5

2-Propenenitrile,2-(trifluoromethyl)- Specification

The 2-Propenenitrile,2-(trifluoromethyl)-, with the CAS registry number 381-84-0, is also known as 2-Trifluoromethyl acrylonitrile. This chemical's molecular formula is C4H2F3N and molecular weight is 121.06. What's more, its systematic name is 2-(Trifluoromethyl)prop-2-enenitrile.

Physical properties of 2-Propenenitrile,2-(trifluoromethyl)- are: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 21.43; (6)ACD/BCF (pH 7.4): 21.43; (7)ACD/KOC (pH 5.5): 312.2; (8)ACD/KOC (pH 7.4): 312.2; (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: 1.334; (14)Molar Refractivity: 20.51 cm3; (15)Molar Volume: 99.2 cm3; (16)Polarizability: 8.13×10-24 cm3; (17)Surface Tension: 19.4 dyne/cm; (18)Density: 1.219 g/cm3; (19)Flash Point: 25.7 °C; (20)Enthalpy of Vaporization: 35.71 kJ/mol; (21)Boiling Point: 118.9 °C at 760 mmHg; (22)Vapour Pressure: 16.3 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed and it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C=C(C#N)C(F)(F)F
(2)InChI: InChI=1S/C4H2F3N/c1-3(2-8)4(5,6)7/h1H2
(3)InChIKey: XHOYJCHWYPGFNS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 32 mg/kg (32 mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02234.

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