Chemical Properties of 4-ethyl-2,5-dimethoxy-.beta.-phenethylamine-M, (HO-), 2TFA

4-ethyl-2,5-dimethoxy-.beta.-phenethylamine-M, (HO-), 2TFA

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InChI
InChI=1S/C16H17F6NO5/c1-4-9-10(26-2)7-8(5-6-23-13(24)15(17,18)19)11(27-3)12(9)28-14(25)16(20,21)22/h7H,4-6H2,1-3H3,(H,23,24)
InChI Key
BVPRNYOFSCTSPO-UHFFFAOYSA-N
Formula
C16H17F6NO5
SMILES
CCc1c(OC)cc(CCNC(=O)C(F)(F)F)c(OC)c1OC(=O)C(F)(F)F
Molecular Weight1
417.30
Sources

Physical Properties

Property Value Unit Source
Δf -1488.90 kJ/mol Joback Calculated Property
Δfgas -1945.43 kJ/mol Joback Calculated Property
Δfus 45.19 kJ/mol Joback Calculated Property
Δvap 75.80 kJ/mol Joback Calculated Property
logPoct/wat 2.95 Crippen Calculated Property
Pc 1449.04 kPa Joback Calculated Property
Tboil 826.41 K Joback Calculated Property
Tc 1017.50 K Joback Calculated Property
Tfus 574.17 K Joback Calculated Property
Vc 1.01 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 777.06 J/mol×K 826.41 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 3
-CH3 3
=CH- (ring) 1
=C< (ring) 5
-CH2- 3
-F 6
>C< 2
>NH 1
>C=O (nonring) 2

Similar Compounds

4-ethyl-2,5-dimethoxy-.beta.-phenethylamine-M, (HO-N-acetyl-), 2TFA. 4-ethyl-2,5-dimethoxy-«beta»-phenethylamine-M, (hydroxyl-N-acetyl)-isomer 2, acetylated. 4-ethyl-2,5-dimethoxy-«beta»-phenethylamine-M, (hydroxyl-N-acetyl)-isomer 1, acetylated. 4-ethyl-2,5-dimethoxy-«beta»-phenethylamine-M, (OH-N-acetyl-), isomer 2, propionylated. 4-ethyl-2,5-dimethoxy-«beta»-phenethylamine-M, (HO-N-acetyl-), isomer 1, propionylated. 2,5-Dimethoxy-4-methyl-.beta.-phenethylamine-M (HO-), bisTFA. 2,5-Dimethoxy-4-methyl-«beta»-phenethylamine-M (O-desmethyl-N-acetyl-), TFA, I. 2,5-Dimethoxy-4-methyl-«beta»-phenethylamine-M (O-desmethyl-N-acetyl-), TFA, II. 2,5-Dimethoxy-4-methyl-.beta.-phenethylamine-M (OH-), diacetylated. 4-ethyl-2,5-dimethoxy-«beta»-phenethylamine-M, (HO-desamino-COOH), isomer 2, methyl-acetylated. 4-ethyl-2,5-dimethoxy-«beta»-phenethylamine-M, (HO-desamino-COOH), isomer 1, methyl-acetylated. 4-ethyl-2,5-dimethoxy-«beta»-phenethylamine-M, (O-desmethyl-oxo-N-acetyl-), TFA. 4-iodo-2,5-dimethoxy-«beta»-phenethylamine-M, (O-desmethyl-), isomer 1, di-TFA. Phenethylamine, 2,5-dimethoxy-4-propylthio, N-acetyl, acetoxy-M. 4-iodo-2,5-dimethoxy-«beta»-phenethylamine-M, (O-desmethyl-), isomer 2, di-TFA.

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