5-Chloro-8-quinolinetrifluoromethanesulfonate - CAS 157437-38-2

Catalog:	BB011322
Product Name:	5-Chloro-8-quinolinetrifluoromethanesulfonate
CAS:	157437-38-2
Synonyms:	(5-chloroquinolin-8-yl) trifluoromethanesulfonate

Technical Data

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Computed Properties

IUPAC Name:	(5-chloroquinolin-8-yl) trifluoromethanesulfonate
Description:	5-Chloro-8-quinolinetrifluoromethanesulfonate (CAS# 157437-38-2 ) is a useful research chemical.
Molecular Weight:	311.66
Molecular Formula:	C10H5ClF3NO3S
Canonical SMILES:	C1=CC2=C(C=CC(=C2N=C1)OS(=O)(=O)C(F)(F)F)Cl
InChI:	InChI=1S/C10H5ClF3NO3S/c11-7-3-4-8(9-6(7)2-1-5-15-9)18-19(16,17)10(12,13)14/h1-5H
InChI Key:	ICTAEAXUAWQHSL-UHFFFAOYSA-N
Boiling Point:	386.394 °C at 760 mmHg
Density:	1.639 g/cm³
MDL:	MFCD07369729
LogP:	4.19740

Publication Number	Title	Priority Date
US-2009054454-A1	Benzofuranyl- and benzothienyl- piperazinyl quinolines and methods of their use	20070821
AU-2006257874-A1	Piperazine-piperidine antagonists and agonists of the 5-HT1A receptor	20050610
BR-PI0613491-A2	piperazine-piperidine antagonists and 5-ht1a receptor agonists	20050610
CA-2611711-A1	Piperazine-piperidine antagonists and agonists of the 5-ht1a receptor	20050610
CN-101243073-A	Piperazine-piperidine antagonists and agonists of the 5-HT1A receptor	20050610

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[91092-92-1]
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[30740-95-5]
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[13676-02-3]
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GHS Hazard Statement:	H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	423
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	310.9630764
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	310.9630764
Rotatable Bond Count:	2
Topological Polar Surface Area:	64.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4