Quinoline,1-[(4-chl...

Quinoline,1-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydro- CAS NO.5414-45-9

Quinoline,1-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydro- CAS NO.5414-45-9

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Quinoline,1-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydro- 5414-45-9 98%

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  • Appearance:Solid
  • Application:Organic Chemicals
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  • ProductionCapacity:100|Kilogram|Month
  • Storage:room temperature
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Details:

【Name】
Quinoline,1-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydro-
【CAS Registry number】
5414-45-9
【Synonyms】
Quinoline,1-(p-chlorobenzyl)-1,2,3,4-tetrahydro- (8CI)
NSC 10567
【Molecular Formula】
C16H16 Cl N (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C16H16ClN/c17-15-9-7-13(8-10-15)12-18-11-3-5-14-4-1-2-6-16(14)18/h1-2,4,6-10H,3,5,11-12H2
【Canonical SMILES】
C1=CC=C2C(=C1)N=C(C(=N2)NS(=O)(=O)C3=CC=C(S3)Br)NC4=CC=C(C=C4)Br
【MOL File】
5414-45-9.mol
Chemical and Physical Properties
【Density】
1.184g/cm3
【Boiling Point】
405.3°Cat760mmHg
【Refractive Index】
1.616
【Flash Point】
198.9°C
【Computed Properties】
Molecular Weight:540.25148 [g/mol]
Molecular Formula:C18H12Br2N4O2S2
XLogP3-AA:5.7
H-Bond Donor:2
H-Bond Acceptor:5
Rotatable Bond Count:5
Tautomer Count:4
Exact Mass:539.874796
MonoIsotopic Mass:537.876842
Topological Polar Surface Area:121
Heavy Atom Count:28
Formal Charge:0
Complexity:628
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 Acceptor Count:3
Feature 3D Donor Count:2
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:4
Effective Rotor Count:5
Conformer Sampling RMSD:0.8
CID Conformer Count:197

 

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