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| CAS No.: | 175204-82-7 |
|---|---|
| Name: | METHYL 4-(TRIFLUOROMETHYL)NICOTINATE |
| Molecular Structure: | |
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| Formula: | C8H6F3NO2 |
| Molecular Weight: | 205.13 |
| Synonyms: | Methyl 4-(trifluoromethyl)pyridine-3-carboxylate;Methyl 4-(trifluoromethyl)nicotinate; |
| EINECS: | 807-916-7 |
| Density: | 1.331 g/cm3 |
| Boiling Point: | 240.4 °C at 760 mmHg |
| Flash Point: | 99.2 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 39.19000 |
| LogP: | 1.88700 |
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Specification
The 3-Pyridinecarboxylic acid, 4-(trifluoromethyl)-, methyl ester, with the CAS registry number 175204-82-7, is also known as Methyl 4-(trifluoromethyl)nicotinate. It belongs to the product category of Pyridines. This chemical's molecular formula is C8H6F3NO2 and molecular weight is 205.13. What's more, its systematic name is methyl 4-(trifluoromethyl)pyridine-3-carboxylate.
Physical properties of 3-Pyridinecarboxylic acid, 4-(trifluoromethyl)-, methyl ester are: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.85; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 15.09; (6)ACD/BCF (pH 7.4): 15.09; (7)ACD/KOC (pH 5.5): 242.88; (8)ACD/KOC (pH 7.4): 242.88; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 41.09 cm3; (15)Molar Volume: 154 cm3; (16)Polarizability: 16.29×10-24cm3; (17)Surface Tension: 30.9 dyne/cm; (18)Density: 1.331 g/cm3; (19)Flash Point: 99.2 °C; (20)Enthalpy of Vaporization: 47.73 kJ/mol; (21)Boiling Point: 240.4 °C at 760 mmHg; (22)Vapour Pressure: 0.038 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. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=C(C=CN=C1)C(F)(F)F
(2)InChI: InChI=1S/C8H6F3NO2/c1-14-7(13)5-4-12-3-2-6(5)8(9,10)11/h2-4H,1H3
(3)InChIKey: RFUABQNZKSSKRX-UHFFFAOYSA-N