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402-31-3

Basic Information
CAS No.: 402-31-3
Name: 1,3-Bis(trifluoromethyl)benzene
Molecular Structure:
Molecular Structure of 402-31-3 (1,3-Bis(trifluoromethyl)benzene)
Formula: C8H4F6
Molecular Weight: 214.11
Synonyms: m-Xylene,a,a,a,a',a',a'-hexafluoro- (7CI,8CI);1,3-Bis(trifluoromethyl)benzene;1,3-Di(trifluoromethyl)benzene;3,5-Bis(trifluoromethyl)benzene;3-(Trifluoromethyl)benzotrifluoride;NSC 10342;SRS 500;m-(Trifluoromethyl)benzotrifluoride;m-Bis(trifluoromethyl)benzene;a,a,a,a',a',a'-Hexafluoro-m-xylene;1,3 -Bis-Trifluoromethyl Benzene;
EINECS: 206-939-4
Density: 1.368 g/cm3
Melting Point: -35 °C
Boiling Point: 116 °C at 760 mmHg
Flash Point: 26.1 °C
Solubility: Insoluble in water, soluble in alcohol, ether, benzene
Appearance: clear colourless liquid
Hazard Symbols: IrritantXi, FlammableF
Risk Codes: 10-36/37/38
Safety: 26
Transport Information: UN 1993 3/PG 3
PSA: 0.00000
LogP: 3.72420
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  • 1,3-Bis(trifluoromethyl)-benzene

  • Casno:

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Specification

The IUPAC name of this chemical is 1,3-bis(trifluoromethyl)benzene. With the CAS registry number 402-31-3, it is also named as alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-m-xylene. The product's categories are benzene derivatives; aromatic hydrocarbons (substituted) & derivatives. It is clear colourless liquid which is obtained by m-xylene. This chemical is insoluble in water, and soluble in alcohol, ether, benzene. When heated to 90°C a mixture with nitric and sulfuric acids emits spark-sensitive explosive vapors. In addition, the storage environment should be ventilate, low-temperature and dry. Keep 1,3-Bis(trifluoromethyl)benzene separate from oxidants, nitric acid and sulfuric acid. Furthermore, it is used as intermediate of medicine and pesticide. In the camera and watch industry, it is used as a solvent.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 3.64; (5)#H bond acceptors: 0; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Index of Refraction: 1.379; (9)Molar Refractivity: 36.21 cm3; (10)Molar Volume: 156.4 cm3; (11)Polarizability: 14.35×10-24 cm3; (12)Surface Tension: 17.8 dyne/cm; (13)Enthalpy of Vaporization: 33.97 kJ/mol; (14)Vapour Pressure: 22.1 mmHg at 25°C; (15)Exact Mass: 214.021719; (16)MonoIsotopic Mass: 214.021719; (17)Heavy Atom Count: 14; (18)Complexity: 171.

When you are using this chemical, please be cautious about it as the following:   
It is flammable and irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
1. SMILES: FC(F)(F)c1cccc(c1)C(F)(F)F;
2. InChI: InChI=1/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H