8-Quinolinol,5,6,7-...

8-Quinolinol,5,6,7-trichloro-(CAS No. 5541-71-9)

8-Quinolinol,5,6,7-trichloro-(CAS No. 5541-71-9)

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8-Quinolinol,5,6,7-trichloro- 5541-71-9 98%

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Details:

【Name】
8-Quinolinol,5,6,7-trichloro-
【Iupac name】
5,6,7-trichloroquinolin-8-ol
【CAS Registry number】
5541-71-9
【Synonyms】
NSC 409789
【Molecular Formula】
C9H4 Cl3 N O (Products with the same molecular formula)
【Molecular Weight】
248.4932
【Inchi】
InChI=1/C9H4Cl3NO/c10-5-4-2-1-3-13-8(4)9(14)7(12)6(5)11/h1-3,14H
【Canonical SMILES】
C1=CC2=C(C(=C(C(=C2Cl)Cl)Cl)O)N=C1
Chemical and Physical Properties
【Density】
1.645g/cm3
【Boiling Point】
386°C at 760 mmHg
【Refractive Index】
1.705
【Flash Point】
187.2°C
【Computed Properties】
Molecular Weight:248.49316 [g/mol]
Molecular Formula:C9H4Cl3NO
XLogP3-AA:3.7
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:0
Tautomer Count:2
Exact Mass:246.935847
MonoIsotopic Mass:246.935847
Topological Polar Surface Area:33.1
Heavy Atom Count:14
Formal Charge:0
Complexity:216
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:1
Feature 3D Donor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

 

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