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4-Phenylpiperidine-4-carboxylic acid, compound with toluene-p-sulphonic acid

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Name

4-Phenylpiperidine-4-carboxylic acid, compound with toluene-p-sulphonic acid

EINECS 281-391-7
CAS No. 83949-32-0 Density N/A
PSA 112.08000 LogP 4.04370
Solubility N/A Melting Point 225-229 °C
Formula C19H23NO5S Boiling Point 374.9 °C at 760 mmHg
Molecular Weight 377.45 Flash Point 180.5 °C
Transport Information N/A Appearance off-white to slightly beige crystalline powder
Safety 37/39-26 Risk Codes 36/37/38-22
Molecular Structure Molecular Structure of 83949-32-0 (4-PHENYL-4-PIPERIDINECARBOXYLIC ACID 4-METHYL-BENZENESULFONATE) Hazard Symbols HarmfulXn
Synonyms

4-Phenyl-4-piperidinecarboxylic acid 4-methyl-benzenesulfonate;4-Phenylpiperidine-4-carboxylic acid 4-methylbenzenesulfonate;

 

4-Phenylpiperidine-4-carboxylic acid, compound with toluene-p-sulphonic acid Specification

The 4-Phenylpiperidine-4-carboxylic acid, compound with toluene-p-sulphonic acid, with the CAS registry number 83949-32-0, is also known as 4-Phenyl-4-piperidinecarboxylic acid 4-methyl-benzenesulfonate. Its EINECS registry number is 281-391-7. This chemical's molecular formula is C19H23NO5S and molecular weight is 377.45. What's more, its systematic name is called 4-Phenylpiperidine-4-carboxylic acid 4-methylbenzenesulfonate. This chemical is off-white to slightly beige crystalline powder. And it should be kept in a cold and dry place.

Physical properties about 4-Phenylpiperidine-4-carboxylic acid, compound with toluene-p-sulphonic acid are: (1) ACD/LogP: 1.49; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -1.01; (4) ACD/LogD (pH 7.4): -1.01; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 3; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 29.54 Å2; (13) Flash Point: 180.5 °C; (14) Enthalpy of Vaporization: 65.66 kJ/mol; (15) Boiling Point: 374.9 °C at 760 mmHg; (16) Vapour Pressure: 2.75E-06 mmHg at 25 °C; (17) Melting Point: 225-229 °C.

Uses of 4-Phenyl-2,3,5,6-tetrahydropyridine-4-carboxylate: it is used to produce other chemicals. For example, it is used to produce 4-Phenyl-piperidine-4-carboxylic acid methyl ester.



The reaction occurs with reagent H2SO4 and other condition of heating for 8 hours. The yield is 92 %.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It is harmful if swallowed and may cause damage to health. Therefore, you should wear suitable protective gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C2(c1ccccc1)CCNCC2.O=S(=O)(O)c1ccc(cc1)C
(2) InChI: InChI=1/C12H15NO2.C7H8O3S/c14-11(15)12(6-8-13-9-7-12)10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,13H,6-9H2,(H,14,15);2-5H,1H3,(H,8,9,10)
(3) InChIKey: NQLZTDKDXBKUGY-UHFFFAOYAB

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