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| CAS No.: | 2285-12-3 |
|---|---|
| Name: | 2-(TRIFLUOROMETHYL)PHENYL ISOCYANATE |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C8H4F3NO |
| Molecular Weight: | 187.121 |
| Synonyms: | 2-Trifluoromethylphenylaisocyanate;Isocyanic acid, alpha,alpha,alpha-trifluoro-o-tolyl ester; |
| EINECS: | 218-925-5 |
| Density: | 1.25 g/cm3 |
| Boiling Point: | 184.7 °C at 760 mmHg |
| Flash Point: | 69 °C |
| Solubility: | Hydrolyzes in water. |
| Appearance: | clear colorless to light yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-27-36/37/39 |
| Transport Information: | UN 3384 |
| PSA: | 29.43000 |
| LogP: | 2.67270 |
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- Total:29 Page 1 of 1 1
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Specification
The Benzene,1-isocyanato-2-(trifluoromethyl)-, with the CAS registry number of 2285-12-3, is also known as 2-Trifluoromethylphenylaisocyanate;Isocyanic acid, alpha,alpha,alpha-trifluoro-o-tolyl ester. It belongs to the product category of Phenyl isocyanate&Phenyl isothiocyanate. Its EINECS registry number is 218-925-5. This chemical's molecular formula is C8H4F3NO and molecular weight is 187.12. What's more, its IUPAC name is 1-Isocyanato-2-(trifluoromethyl)benzene. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about the Benzene,1-isocyanato-2-(trifluoromethyl)- are: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.55; (4)ACD/LogD (pH 7.4): 3.55; (5)ACD/BCF (pH 5.5): 295.77; (6)ACD/BCF (pH 7.4): 295.77; (7)ACD/KOC (pH 5.5): 2043.2; (8)ACD/KOC (pH 7.4): 2043.2; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.43 Å2; (13)Index of Refraction: 1.461; (14)Molar Refractivity: 40.91 cm3; (15)Molar Volume: 148.8 cm3; (16)Surface Tension: 30.2 dyne/cm; (17)Density: 1.25 g/cm3; (18)Flash Point: 69 °C; (19)Enthalpy of Vaporization: 42.1 kJ/mol; (20)Boiling Point: 184.7 °C at 760 mmHg; (21)Vapour Pressure: 0.723 mmHg at 25 °C.
Uses: it is used to produce other chemicals. For example, it is used to produce1-Pyridin-4-yl-3-(2-trifluoromethyl-phenyl)-urea. This reaction needs solvent Tetrahydrofuran. The yield is about 70 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. Besides, during using it, wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1ccccc1/N=C=O
(2) InChI: InChI=1/C8H4F3NO/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H
(3) InChIKey: GZWGTVZRRFPVAS-UHFFFAOYAO
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 7gm/kg (7000mg/kg) | Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 15, Pg. 128, 1979. | |
| rat | LD50 | oral | 7gm/kg (7000mg/kg) | Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 15, Pg. 128, 1979. |