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368954

Sigma-Aldrich

3-Hydroxyisoquinoline

99%

Synonyme(s) :

3-Isoquinolinol

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About This Item

Formule empirique (notation de Hill):
C9H7NO
Numéro CAS:
7651-81-2
Poids moléculaire :
145.16
Numéro MDL:
MFCD00075524
Code UNSPSC :
12352100
ID de substance PubChem :
24862944
Nomenclature NACRES :
NA.22

Pureté

99%

Forme

solid

Pf

192-194 °C (lit.)

Chaîne SMILES 

Oc1cc2ccccc2cn1

InChI

1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)

Clé InChI

GYPOFOQUZZUVQL-UHFFFAOYSA-N

Description générale

Two excited state proton transfer mechanisms of 3-hydroxyisoquinoline (3HIQ) in cyclohexane and acetic acid has been investigated by time-dependent density functional theory (TDDFT). Spectral and photo physical properties of 3-HIQ in various protic/aprotic solvents were studied. Phototautomerization of 3-HIQ has been reported. Oxo-hydroxy tautomerism and phototautomerism of 3-HIQ has been studied using the matrix-isolation technique.

Pictogrammes

CorrosionExclamation mark
GHS05,GHS07

Mention d'avertissement

Danger

Mentions de danger

H302,H318

Conseils de prudence

P280 - P305 + P351 + P338

Classification des risques

Acute Tox. 4 Oral - Eye Dam. 1

Code de la classe de stockage

11 - Combustible Solids

Classe de danger pour l'eau (WGK)

WGK 3

Point d'éclair (°F)

Not applicable

Point d'éclair (°C)

Not applicable

Équipement de protection individuelle

dust mask type N95 (US), Eyeshields, Gloves

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Consulter la Bibliothèque de documents

Anna Gerega et al.
The journal of physical chemistry. A, 111(23), 4934-4943 (2007-05-22)
Oxo-hydroxy tautomerism and phototautomerism of 2-quinolinone, 1-isoquinolinone, 3-hydroxyisoquinoline, 2-quinoxalinone, and 4-quinazolinone were studied using the matrix-isolation technique. These compounds contain a benzene ring fused with a heterocyclic ring of 2-pyridinone, 2-pyrazinone, or 4-pyrimidinone. It turned out that direct attachment of
Neeraj Kumar Joshi et al.
Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology, 13(6), 929-938 (2014-04-15)
In the present work we report the spectral and photophysical properties of 3-hydroxyisoquinoline in various protic/aprotic solvents. Our steady state and time resolved fluorescence data indicates that in the monomer form of 3HIQ phototautomerization can take place in the excited
Jiajia Guo et al.
Organic & biomolecular chemistry, 13(4), 1179-1186 (2014-11-28)
An efficient and enantioselective strategy to synthesize benzoindolizidines from α,β-unsaturated amino ketones via domino intramolecular aza-Michael addition/alkylation was developed. These reactions were enabled by cinchona alkaloid-derived quaternary ammonium salts as the phase-transfer catalyst. A variety of benzoindolizidines were prepared in
Jinfeng Zhao et al.
Physical chemistry chemical physics : PCCP, 17(2), 1142-1150 (2014-11-25)
Two excited state proton transfer mechanisms of 3-hydroxyisoquinoline (3HIQ) in cyclohexane and acetic acid (ACID) were investigated based on the time-dependent density functional theory (TDDFT), suggesting a different double-proton transfer mechanism from the one proposed previously (J. Phys. Chem. B

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