Chemical Properties of DL-Metanephrine, N,O,O'-tris(trifluoroacetyl)-

DL-Metanephrine, N,O,O'-tris(trifluoroacetyl)-

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InChI
InChI=1S/C16H12F9NO6/c1-26(11(27)14(17,18)19)6-10(32-13(29)16(23,24)25)7-3-4-8(9(5-7)30-2)31-12(28)15(20,21)22/h3-5,10H,6H2,1-2H3
InChI Key
AIKLVQAXEMSHQZ-UHFFFAOYSA-N
Formula
C16H12F9NO6
SMILES
COc1cc(C(CN(C)C(=O)C(F)(F)F)OC(=O)C(F)(F)F)ccc1OC(=O)C(F)(F)F
Molecular Weight1
485.26
Other Names
  • Metanephrine, TFA
Sources

Physical Properties

Property Value Unit Source
Δf -2161.20 kJ/mol Joback Calculated Property
Δfgas -2623.37 kJ/mol Joback Calculated Property
Δfus 43.80 kJ/mol Joback Calculated Property
Δvap 72.69 kJ/mol Joback Calculated Property
logPoct/wat 3.33 Crippen Calculated Property
Pc 1416.50 kPa Joback Calculated Property
Tboil 826.73 K Joback Calculated Property
Tc 1015.28 K Joback Calculated Property
Tfus 568.06 K Joback Calculated Property
Vc 1.04 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 803.60 J/mol×K 826.73 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 3
>CH- 1
-CH3 2
=CH- (ring) 3
>N- 1
=C< (ring) 3
-CH2- 1
-F 9
>C< 3
>C=O (nonring) 3

Similar Compounds

(-)-Epinephrine, N,O,O',O''-tetrakis(trifluoroacetyl)-. (.+/-.)-Epinephrine, N,O,O',O''-tetrakis(trifluoroacetyl)-. (-)-Norepinephrine, N,O,O',O''-tetrakis(trifluoroacetyl)-. 4-[2-Bis(trifluoroacetyl)amino-1-(trifluoroacetyloxy)ethyl]phenyl trifluoroacetate. DL-Metanephrine, N,O,O'-tris(pentafluoropropionyl)-. (.+/-.)-Epinephrine, N,O,O',O''-tetrakis(pentafluoropropionyl)-. (-)-Epinephrine, N,O,O',O''-tetrakis(pentafluoropropionyl)-. (-)-Norepinephrine, N,O,O',O''-tetrakis(pentafluoropropionyl)-. o-Synephrine, TFA. DL-Metanephrine, N,O,O'-tris(heptafluorobutyryl)-. Octopamine, N-acetyl-TFA. Vanillylmandelic acid, TFA-ME. 3,4-dihydroxymandelic acid, TFA-ME. (-)-Norepinephrine, N,O,O',O''-tetrakis(heptafluorobutyryl)-. Acetamide, N-[2-[3,4-bis(acetyloxy)phenyl]-2-hydroxyethyl]-N-methyl-.

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