Piperazine,1-(2-chl...

Piperazine,1-(2-chlorophenyl)-4-[[(4-methylphenyl)thio]methyl]-(CAS No. 5472-81-1)

Piperazine,1-(2-chlorophenyl)-4-[[(4-methylphenyl)thio]methyl]-(CAS No. 5472-81-1)

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Piperazine,1-(2-chlorophenyl)-4-[[(4-methylphenyl)thio]methyl]- Piperazine,1-(2-chlorophenyl)-4-[[(4-methylphenyl)thio]methyl]-(CAS No. 5472-81-1) 5472-81-1

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  • Appearance:Solid
  • Application:Organic Chemicals
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Details:

【Name】
Piperazine,1-(2-chlorophenyl)-4-[[(4-methylphenyl)thio]methyl]-
【Iupac name】
1-(2-chlorophenyl)-4-[(4-methylphenyl)sulfanylmethyl]piperazine
【CAS Registry number】
5472-81-1
【Synonyms】
Piperazine,1-(o-chlorophenyl)-4-(p-tolylthiomethyl)- (6CI)
NSC 29533
【Molecular Formula】
C18H21 Cl N2 S (Products with the same molecular formula)
【Molecular Weight】
332.8907
【Inchi】
InChI=1/C18H21ClN2S/c1-15-6-8-16(9-7-15)22-14-20-10-12-21(13-11-20)18-5-3-2-4-17(18)19/h2-9H,10-14H2,1H3
【Canonical SMILES】
CC1=CC=C(C=C1)SCN2CCN(CC2)C3=CC=CC=C3Cl
Chemical and Physical Properties
【Density】
1.24g/cm3
【Boiling Point】
452.4°Cat760mmHg
【Refractive Index】
1.653
【Flash Point】
227.4°C
【Computed Properties】
Molecular Weight:332.89074 [g/mol]
Molecular Formula:C18H21ClN2S
XLogP3-AA:5.2
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:4
Exact Mass:332.111397
MonoIsotopic Mass:332.111397
Topological Polar Surface Area:31.8
Heavy Atom Count:22
Formal Charge:0
Complexity:325
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:3
Effective Rotor Count:5.2
Conformer Sampling RMSD:0.8
CID Conformer Count:60

 

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