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126501-70-0

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Basic Information
CAS No.: 126501-70-0
Name: 1-(2,2,2-TRIFLUOROACETYL)-4-PIPERIDINECARBOXYLIC ACID
Article Data: 8
Molecular Structure:
Molecular Structure of 126501-70-0 (1-(2,2,2-TRIFLUOROACETYL)-4-PIPERIDINECARBOXYLIC ACID)
Formula: C8H10F3NO3
Molecular Weight: 225.17
Synonyms: 4-Piperidinecarboxylicacid, 1-(trifluoroacetyl)- (9CI);N-Trifluoroacetylisonipecotic acid;
Density: 1.43 g/cm3
Melting Point: 117 °C(Solv: hexane (110-54-3); ethyl ether (60-29-7))
Boiling Point: 386.6 °C at 760 mmHg
Flash Point: 187.6 °C
Hazard Symbols: T
Risk Codes: 25
Safety: 45
PSA: 57.61000
LogP: 0.80980
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Specification

The 4-Piperidinecarboxylicacid, 1-(2,2,2-trifluoroacetyl)- is an organic compound with the formula C8H10F3NO3. The IUPAC name of this chemical is 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid. With the CAS registry number 126501-70-0, it is also named as 4-piperidinecarboxylic acid, 1-(2,2,2-trifluoroacetyl)-.

Physical properties about 4-Piperidinecarboxylicacid, 1-(2,2,2-trifluoroacetyl)- are: (1)ACD/LogP: 1.24; (2)ACD/LogD (pH 5.5): -0.02; (3)ACD/LogD (pH 7.4): -1.8; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 6.24; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 46.61 Å2; (12)Index of Refraction: 1.451; (13)Molar Refractivity: 42.39 cm3; (14)Molar Volume: 157.4 cm3; (15)Polarizability: 16.8×10-24cm3; (16)Surface Tension: 40.1 dyne/cm; (17)Density: 1.43 g/cm3; (18)Flash Point: 187.6 °C; (19)Enthalpy of Vaporization: 69.77 kJ/mol; (20)Boiling Point: 386.6 °C at 760 mmHg; (21)Vapour Pressure: 4.73E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N1CCC(C(=O)O)CC1)C(F)(F)F
(2)InChI: InChI=1/C8H10F3NO3/c9-8(10,11)7(15)12-3-1-5(2-4-12)6(13)14/h5H,1-4H2,(H,13,14)
(3)InChIKey: USCGUOIGFONADD-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H10F3NO3/c9-8(10,11)7(15)12-3-1-5(2-4-12)6(13)14/h5H,1-4H2,(H,13,14)
(5)Std. InChIKey: USCGUOIGFONADD-UHFFFAOYSA-N