6-Bromoisoquinoline monohydrate - CAS 34784-05-9

Catalog:	BB022282
Product Name:	6-Bromoisoquinoline monohydrate
CAS:	34784-05-9
Synonyms:	6-bromoisoquinoline

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Computed Properties

IUPAC Name:	6-bromoisoquinoline
Description:	6-Bromoisoquinoline monohydrate (CAS# 34784-05-9) is a useful research chemical.
Molecular Weight:	226.07
Molecular Formula:	C9H6BrN · H2O
Canonical SMILES:	C1=CC2=C(C=CN=C2)C=C1Br
InChI:	InChI=1S/C9H6BrN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H
InChI Key:	ZTEATMVVGQUULZ-UHFFFAOYSA-N
Boiling Point:	312.3 °C at 760 mmHg
Purity:	95 %
Density:	1.564 g/cm³
MDL:	MFCD04973299
LogP:	2.99730

Publication Number	Title	Priority Date
CN-113461669-A	Novel androgen receptor degradation agent, preparation method and medical application	20210322
CN-113121517-A	Triazole derivative and preparation method and application thereof	20210224
CN-112300072-A	High-yield synthesis method of 5-iodoisoquinoline compounds	20201014
CN-112250630-A	Method for preparing sulfone and N-oxygen compound by green and efficient oxidation system	20200923
CN-111606895-A	Synthesis method of 1-alkyl-isoquinoline compound	20200601

PMID	Publication Date	Title	Journal
16999393	20061002	Synthesis of the first rNHC (remote N-heterocyclic carbene) complexes with no heteroatom in the carbene carbon-containing ring	Inorganic chemistry

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GHS Hazard Statement:	H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

Complexity:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	206.96836
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	206.96836
Rotatable Bond Count:	0
Topological Polar Surface Area:	12.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9