CAS No.51012-27-2,2,5-Bis(trifluoromethyl)benzonitrile Suppliers

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Basic Information

Molecular Structure:
CAS No.:	51012-27-2
Name:	2,5-Bis(trifluoromethyl)benzonitrile
Article Data:	4

Formula:	C₉H₃F₆N
Molecular Weight:	239.12
Synonyms:	2,5-Bis(trifluoromethyl)benzonitrile;
Density:	1.45 g/cm³
Boiling Point:	214.5 °C at 760 mmHg
Flash Point:	83.5 °C
Hazard Symbols:	T
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
PSA:	23.79000
LogP:	3.59588

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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