-
Name
6-(2,2,2-TRIFLUOROETHOXY)NICOTINIC ACID METHYL ESTER
- EINECS
- CAS No. 287979-27-5
- Article Data2
- CAS DataBase
- Density 1.325 g/cm3
- Solubility
- Melting Point
- Formula C9H8F3NO3
- Boiling Point 241.2 °C at 760 mmHg
- Molecular Weight 235.163
- Flash Point 99.6 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Methyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate;6-(2,2,2-Trifluoroethoxy)nicotinic acid methyl ester;
- PSA 48.42000
- LogP 1.80930
3-Pyridinecarboxylicacid, 6-(2,2,2-trifluoroethoxy)-, methyl ester Specification
The 3-Pyridinecarboxylicacid, 6-(2,2,2-trifluoroethoxy)-, methyl ester, with the CAS registry number 287979-27-5, is also known as 6-(2,2,2-Trifluoroethoxy)nicotinic acid methyl ester. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C9H8F3NO3 and molecular weight is 235.16. What's more, its systematic name is methyl 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.
Physical properties of 3-Pyridinecarboxylicacid, 6-(2,2,2-trifluoroethoxy)-, methyl ester are: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 55.9; (6)ACD/BCF (pH 7.4): 55.9; (7)ACD/KOC (pH 5.5): 620.05; (8)ACD/KOC (pH 7.4): 620.07; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 48.42 Å2; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 47.88 cm3; (15)Molar Volume: 177.4 cm3; (16)Polarizability: 18.98×10-24cm3; (17)Surface Tension: 33.3 dyne/cm; (18)Density: 1.325 g/cm3; (19)Flash Point: 99.6 °C; (20)Enthalpy of Vaporization: 47.81 kJ/mol; (21)Boiling Point: 241.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0365 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=CN=C(C=C1)OCC(F)(F)F
(2)InChI: InChI=1S/C9H8F3NO3/c1-15-8(14)6-2-3-7(13-4-6)16-5-9(10,11)12/h2-4H,5H2,1H3
(3)InChIKey: JJRKMEKLZZJTEU-UHFFFAOYSA-N
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