6-Bromo-1,3-dichloroisoquinoline - CAS 552331-05-2

Catalog:	BB028959
Product Name:	6-Bromo-1,3-dichloroisoquinoline
CAS:	552331-05-2
Synonyms:	6-bromo-1,3-dichloroisoquinoline

Technical Data

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Computed Properties

IUPAC Name:	6-bromo-1,3-dichloroisoquinoline
Description:	6-Bromo-1,3-dichloroisoquinoline (CAS# 552331-05-2) is a useful research chemical.
Molecular Weight:	276.94
Molecular Formula:	C9H4BrCl2N
Canonical SMILES:	C1=CC2=C(N=C(C=C2C=C1Br)Cl)Cl
InChI:	InChI=1S/C9H4BrCl2N/c10-6-1-2-7-5(3-6)4-8(11)13-9(7)12/h1-4H
InChI Key:	YRSSIZNHQQNESH-UHFFFAOYSA-N
Boiling Point:	383.379 °C at 760 mmHg
Melting Point:	124-128 °C
Purity:	96 %
Density:	1.766 g/cm³
MDL:	MFCD09258639
LogP:	4.30410

Publication Number	Title	Priority Date
CN-108929270-A	A kind of synthesis of the disubstituted nitrogenous heterocyclic aminated compounds of pharmaceutical intermediate	20180815
CN-108929270-B	Synthesis of drug intermediate disubstituted nitrogen heterocyclic ring-containing amine compound	20180815
US-2015315198-A1	Pyrazolopyridine pyrazolopyrimidine and related compounds	20140505
US-9695166-B2	Pyrazolopyridine pyrazolopyrimidine and related compounds	20140505
WO-2015171527-A1	Pyrazolopyridine pyrazolopyrimidine and related compounds	20140505

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Related Functional Groups

Quinoline/Isoquinoline

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4-Hydroxy-6-methoxyquinoline-3-carboxylic acid ethyl ester

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	191
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	274.89042
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	274.89042
Rotatable Bond Count:	0
Topological Polar Surface Area:	12.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.7