3,6-Dihydro-4-[[(trifluoromethyl)sulfonyl]oxy]-1(2H)-pyridinecarboxylic acid tert-butyl ester supplier

Name
1-(tertbutoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yltrifluoromethanesulfonate
EINECS
CAS No. 138647-49-1
Article Data142
CAS DataBase
Density 1.4 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₆F₃NO₅S
Boiling Point 361.24 °C at 760 mmHg
Molecular Weight 331.313
Flash Point 172.272 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydro-4-[[(trifluoromethyl)sulfonyl]oxy]pyridine;4-Trifluoromethanesulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylic acidtert-butyl ester;Trifluoromethanesulfonic acid1-(tert-butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl ester;tert-Butyl4-(trifluoromethylsulfonyloxy)-5,6-dihydropyridine-1(2H)-carboxylate;
PSA 81.29000
LogP 3.39600

3,6-Dihydro-4-[[(trifluoromethyl)sulfonyl]oxy]-1(2H)-pyridinecarboxylic acid tert-butyl ester Specification

The CAS register number of 3,6-Dihydro-4-[[(trifluoromethyl)sulfonyl]oxy]-1(2H)-pyridinecarboxylic acid tert-butyl ester is 138647-49-1. It also can be called as 1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl trifluoromethanesulfonate and the systematic name about this chemical is tert-butyl 4-{[(trifluoromethyl)sulfonyl]oxy}-3,6-dihydropyridine-1(2H)-carboxylate. The molecular formula about this chemical is C₁₁H₁₆F₃NO₅S and the molecular weight is 331.31.

Physical properties about 3,6-Dihydro-4-[[(trifluoromethyl)sulfonyl]oxy]-1(2H)-pyridinecarboxylic acid tert-butyl ester are: (1)ACD/LogP: 2.50; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 108; (5)ACD/BCF (pH 7.4): 108; (6)ACD/KOC (pH 5.5): 993; (7)ACD/KOC (pH 7.4): 993; (8)#H bond acceptors: 6; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 81.29Å²; (11)Index of Refraction: 1.481; (12)Molar Refractivity: 67.288 cm³; (13)Molar Volume: 236.611 cm³; (14)Polarizability: 26.675x10^-24cm³; (15)Surface Tension: 40.465 dyne/cm; (16)Enthalpy of Vaporization: 60.705 kJ/mol; (17)Boiling Point: 361.24 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)S(=O)(=O)OC\1=C\CN(CC/1)C(=O)OC(C)(C)C
(2)InChI: InChI=1/C11H16F3NO5S/c1-10(2,3)19-9(16)15-6-4-8(5-7-15)20-21(17,18)11(12,13)14/h4H,5-7H2,1-3H3
(3)InChIKey: WUBVEMGCQRSBBT-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C11H16F3NO5S/c1-10(2,3)19-9(16)15-6-4-8(5-7-15)20-21(17,18)11(12,13)14/h4H,5-7H2,1-3H3
(5)Std. InChIKey: WUBVEMGCQRSBBT-UHFFFAOYSA-N

Product Name

1-(tertbutoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yltrifluoromethanesulfonate

3,6-Dihydro-4-[[(trifluoromethyl)sulfonyl]oxy]-1(2H)-pyridinecarboxylic acid tert-butyl ester Specification

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