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2,5-Bis(trifluoromethyl)benzonitrile

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Name

2,5-Bis(trifluoromethyl)benzonitrile

EINECS N/A
CAS No. 51012-27-2 Density 1.45 g/cm3
PSA 23.79000 LogP 3.59588
Solubility N/A Melting Point N/A
Formula C9H3F6N Boiling Point 214.5 °C at 760 mmHg
Molecular Weight 239.12 Flash Point 83.5 °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 51012-27-2 (2,5-Bis(trifluoromethyl)benzonitrile) Hazard Symbols ToxicT
Synonyms

2,5-Bis(trifluoromethyl)benzonitrile;

Article Data 4

2,5-Bis(trifluoromethyl)benzonitrile Specification

The IUPAC name of 2,5-Bis(trifluoromethyl)benzonitrile is 2,5-bis(trifluoromethyl)benzonitrile. With the CAS registry number 51012-27-2, it is also named as Benzonitrile,2,5-bis(trifluoromethyl)-. The product's category is Aromatic Nitriles. Besides, it should be stored in tightly sealed containers in a cool, dry place. And you should ensure that the workplaces have well ventilated or exhaust devices. In addition, its molecular formula is C9H3F6N and molecular weight is 239.12.

The other characteristics of 2,5-Bis(trifluoromethyl)benzonitrile can be summarized as: (1)ACD/LogP: 4.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 641.91; (6)ACD/BCF (pH 7.4): 641.91; (7)ACD/KOC (pH 5.5): 3557.89; (8)ACD/KOC (pH 7.4): 3557.89; (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: 83.5 °C; (20)Enthalpy of Vaporization: 45.08 kJ/mol; (21)Boiling Point: 214.5 °C at 760 mmHg; (22)Vapour Pressure: 0.155 mmHg at 25 °C .

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

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)c1ccc(cc1C#N)C(F)(F)F
(2)InChI: InChI=1/C9H3F6N/c10-8(11,12)6-1-2-7(9(13,14)15)5(3-6)4-16/h1-3H
(3)InChIKey: OMAYRCLGTUORSS-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C9H3F6N/c10-8(11,12)6-1-2-7(9(13,14)15)5(3-6)4-16/h1-3H
(5)Std. InChIKey: OMAYRCLGTUORSS-UHFFFAOYSA-N

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