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Basic Information
CAS No.: 60012-49-9
Name: 2-(2-CHLOROETHYL)PIPERIDINUM CHLORIDE
Article Data: 6
Molecular Structure:
Molecular Structure of 60012-49-9 (2-(2-CHLOROETHYL)PIPERIDINUM CHLORIDE)
Formula: C7H15Cl2N
Molecular Weight: 184.109
Synonyms: Piperidine,2-(2-chloroethyl)-, hydrochloride (6CI,7CI,9CI);2-(2-Chloroethyl)piperidinehydrochloride;
EINECS: 262-022-9
Boiling Point: 209.6 °C at 760 mmHg
Flash Point: 80.6 °C
PSA: 12.03000
LogP: 2.88820
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Specification

The 2,3,5-Trifluoroacetophenone, with the cas registry number of 243459-93-0 and EINECS registry number of 262-022-9, has the systematic name and IUPAC name of 2-(2-chloroethyl)piperidinium chloride. The molecular formula of the chemical is C7H15Cl2N.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.32; (4)ACD/LogD (pH 7.4): -1.16; (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: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 Å2; (13)Flash Point: 80.6 °C; (14)Enthalpy of Vaporization: 44.59 kJ/mol; (15)Boiling Point: 209.6 °C at 760 mmHg; (16)Vapour Pressure: 0.201 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Cl-].ClCCC1[NH2+]CCCC1
(2)InChI: InChI=1/C7H14ClN.ClH/c8-5-4-7-3-1-2-6-9-7;/h7,9H,1-6H2;1H
(3)InChIKey: ONZMGKDDADKPOJ-UHFFFAOYAY