Basic information
- Name:
Benzonitrile,3-(trifluoromethyl)-
- Superlist Name:
- 3-(Trifluoromethyl)benzonitrile
- CAS No.:
368-77-4
- Molecular Structure:
- Formula:
- C8H4F3N
- Molecular Weight:
- 171.12
- Synonyms:
- m-Tolunitrile,a,a,a-trifluoro- (7CI,8CI);1-Cyano-3-(trifluoromethyl)benzene;NSC 88314;m-(Trifluoromethyl)benzonitrile;m-(Trifluoromethyl)cyanobenzene;a,a,a-Trifluoro-m-tolunitrile;3-Trifluoromethylbenzonitrile;
- EINECS:
- 206-711-4
- Density:
- 1.29 g/cm3
- Melting Point:
- 16-20 °C(lit.)
- Boiling Point:
- 189 °C at 760 mmHg
- Flash Point:
- 72.2 °C
- Appearance:
- Colorless or light yellow liquid
- Hazard Symbols:
Xn- Risk Codes:
- 20/21/22
- Safety Description:
- 45-36 Details
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Specification
The Benzonitrile,3-(trifluoromethyl)- with the CAS number 368-77-4 is also called 1-Cyano-3-(trifluoromethyl)benzene. Both the systematic name and IUPAC name are 3-(trifluoromethyl)benzonitrile. Its molecular formula is C8H4F3N. The EINECS registry number is 206-711-4. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)Nitrile; (3)Benzotrifluoride Series.
The properties of the Benzonitrile,3-(trifluoromethyl)- are: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 51.65; (6)ACD/BCF (pH 7.4): 51.65; (7)ACD/KOC (pH 5.5): 585.91; (8)ACD/KOC (pH 7.4): 585.91; (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: 1.46; (14)Molar Refractivity: 36.31 cm3; (15)Molar Volume: 132.4 cm3; (16)Polarizability: 14.39×10-24cm3; (17)Surface Tension: 32 dyne/cm; (18)Enthalpy of Vaporization: 42.52 kJ/mol; (19)Vapour Pressure: 0.582 mmHg at 25°C.
Uses: This chemical can prepare 3-trifluoromethylbenzylamine. This reaction needs reagent LAH.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible).
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cccc(C#N)c1
(2)InChI: InChI=1/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H
(3)InChIKey: OGOBINRVCUWLGN-UHFFFAOYAZ
