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| CAS No.: | 69034-12-4 |
|---|---|
| Name: | Pyrimidine, 2-chloro-5-(trifluoromethyl)- (9CI) |
| Article Data: | 10 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C5H2ClF3N2 |
| Molecular Weight: | 182.532 |
| Synonyms: | 2-Chloro-5-(trifluoromethyl)pyrimidine; |
| Density: | 1.504 g/cm3 |
| Melting Point: | 48-52°C |
| Boiling Point: | 222.097 °C at 760 mmHg |
| Flash Point: | 88.121 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 25-36/37/38 |
| Safety: | 26-45 |
| PSA: | 25.78000 |
| LogP: | 2.14880 |
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Specification
The Pyrimidine,2-chloro-5-(trifluoromethyl)-, with the CAS registry number 69034-12-4. It belongs to the product category of Pyrimidine. This chemical's molecular formula is C5H2ClF3N2 and formula weight is 182.53. What's more, its IUPAC name is 2-chloro-5-(trifluoromethyl)pyrimidine.
Physical properties of Pyrimidine,2-chloro-5-(trifluoromethyl)- are: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.876; (4)ACD/BCF (pH 5.5): 2.726; (5)ACD/KOC (pH 5.5): 71.345; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)Polar Surface Area: 25.78 Å2; (9)Index of Refraction: 1.445; (10)Molar Refractivity: 32.31 cm3; (11)Molar Volume: 121.342 cm3; (12)Surface Tension: 32.019 dyne/cm; (13)Density: 1.504 g/cm3; (14)Flash Point: 88.121 °C; (15)Enthalpy of Vaporization: 43.989 kJ/mol; (16)Boiling Point: 222.097 °C at 760 mmHg; (17)Vapour Pressure: 0.154 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=NC(=N1)Cl)C(F)(F)F
(2)InChI: InChI=1S/C5H2ClF3N2/c6-4-10-1-3(2-11-4)5(7,8)9/h1-2H
(3)InChIKey: TYCYTQLXAIDJNF-UHFFFAOYSA-N