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CAS No.: | 27126-93-8 |
---|---|
Name: | 3,5-Bis(trifluoromethyl)benzonitrile |
Article Data: | 23 |
Molecular Structure: | |
Formula: | C9H3F6N |
Molecular Weight: | 239.12 |
Synonyms: | 3,5-Bis(trifluoromethyl)-1-cyanobenzene;NSC 88316;Benzonitrile, 3,5-bis(trifluoromethyl)-; |
EINECS: | 248-240-7 |
Density: | 1.45 g/cm3 |
Melting Point: | 16 °C |
Boiling Point: | 175.8 °C at 760 mmHg |
Flash Point: | 72.8 °C |
Appearance: | colorless to light yellow liquid |
Hazard Symbols: | Xi; Xn; T |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 23-26-28-37/39-36/37/39-36/37-36 |
Transport Information: | UN 3276 |
PSA: | 23.79000 |
LogP: | 3.59588 |
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The IUPAC name of this chemical is 3,5-Bis(trifluoromethyl)benzonitrile. With the CAS registry number 27126-93-8 and EINECS registry number 248-240-7, it is also named as Benzonitrile,3,5-bis(trifluoromethyl)-. In addition, the molecular formula is C9H3F6N and the molecular weight is 239.12. It is a kind of colorless to light yellow liquid and belongs to the classes of Fine Chemical; Intermediates; Fluorobenzene; Aromatic Nitriles; Nitrile; Miscellaneous. It should be stored in a cool, ventilated and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 3.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.74; (4)ACD/LogD (pH 7.4): 3.74; (5)ACD/BCF (pH 5.5): 408.49; (6)ACD/BCF (pH 7.4): 408.49; (7)ACD/KOC (pH 5.5): 2574.46; (8)ACD/KOC (pH 7.4): 2574.46; (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: 1.416; (14)Molar Refractivity: 41.3 cm3; (15)Molar Volume: 164.2 cm3; (16)Polarizability: 16.37 ×10-24cm3; (17)Surface Tension: 27.7 dyne/cm; (18)Density: 1.45 g/cm3; (19)Flash Point: 72.8 °C; (20)Enthalpy of Vaporization: 41.21 kJ/mol; (21)Boiling Point: 175.8 °C at 760 mmHg; (22)Vapour Pressure: 1.13 mmHg at 25°C.
Uses of 3,5-Bis(trifluoromethyl)benzonitrile: this chemical can be used as synthetic organic intermediates. And it can be used to get 3,5-bis-trifluoromethyl-benzylamine. This reaction will need reagent H2, catalyst 60 percent Ni/SiO2 and solvents liquid ammonia and propan-2-ol. The reaction time is 2 hours at reaction temperature of 120 °C with reaction pressure 7600 Pa. The yield is about 92%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed and irritating to eyes, respiratory system and skin. During using it, do not breathe vapour and should wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If it contact with skin, wash immediately with plenty of soap-suds.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(C#N)cc(c1)C(F)(F)F
(2)InChI: InChI=1/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H
(3)InChIKey: CZKHHAOIHXHOSR-UHFFFAOYAC