3-Hydroxyisoquinoline

HCID 2736554

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 7651-81-2
Standard SMILES: O=c1cc2ccccc2c[nH]1
InChIKey: GYPOFOQUZZUVQL-UHFFFAOYSA-N
Molecular formula: C9H7NO
Average molar mass: 145.16 g/mol
Monoisotopic mass: 145.05276384

Overview

structure in first source

Names & identifiers

Preferred name: 3-Hydroxyisoquinoline
IUPAC: 2H-isoquinolin-3-one
English name: 3-Hydroxyisoquinoline
Molecular formula: C9H7NO
Molecular weight: 145.16

Names & synonyms

3-HydroxyisoquinolineRefChem:502563624-369-87651-81-2Isoquinolin-3-olIsoquinolin-3(2H)-one3-Isoquinolinol134434-31-42H-isoquinolin-3-one2,3-dihydroisoquinolin-3-one3-Isoquinolinol(9CI)MFCD00075524

Show more names

3(2H)-Isoquinolinone3-Hydorxyisoquinoline3-Hydroxyisoquinoline>3-Hydroxyisoquinoline,99%3-Hydroxyisoquinoline ISO 9001：2015 REACH

2H-3-isoquinoloneisoquinolinium-3-oxide3-Hydroxyisoquinoline, 99%DTXSID20997882MFCD07809542PB24595CS-0166779H1451

Database identifiers

CAS: 7651-81-2
PubChem CID: 2736554
DTXSID: DTXSID20997882
EC Number: 624-369-8
Nikkaji: J945.212E

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 318

Physicochemical properties

Melting point: 192 · 192-194 °C (lit.)
Boiling point: 551.9 · 551.9±23.0 °C(Predicted)
Density: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: powder
pka: 11.06 · 11.06±0.20(Predicted)
color: Yellow
BRN: 113230 · 113230
InChI: 1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)
InChIKey: GYPOFOQUZZUVQL-UHFFFAOYSA-N
SMILES: Oc1cc2ccccc2cn1
CAS DataBase Reference: 7651 · 7651-81-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H318
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-41
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29334900 · 29334900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Danger

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29334900
risk_code: 22-41
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H318
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses3-Hydroxyisoquinoline is a compound used in a polymeric mixture of polyvinyl alcohol (PVA) along with Nile Red to produce white light through Forster resonance energy transfer.

General DescriptionTwo 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.

Upstream & downstream products

Downstream products

3-methoxy-1-Isoquinolinecarboxylic acid 3(2H)-Isoquinolinone, 5-nitro-2-(Aminomethyl)phenylacetic acid hydrochloride

Suppliers100 total

常州帝通化工有限公司+86-0519-88298848 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]

河北展药生物科技有限公司15369953316 +8615369953316 · [email protected]

陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]

Related reactions

1 records

New reaction record

HRID 1075817As productuspto-grants-1976_05

Compound notes

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