3-Hydroxyquinoline

HCID 11376

Notes Reactions

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Basic information

CAS: 580-18-7
Standard SMILES: Oc1cnc2ccccc2c1
InChIKey: IQQDNMHUOLMLNJ-UHFFFAOYSA-N
Molecular formula: C9H7NO
Average molar mass: 145.16 g/mol
Monoisotopic mass: 145.05276384

Overview

3-hydroxyquinoline has been reported in Ruta montana with data available.

Names & identifiers

Preferred name: 3-Hydroxyquinoline
IUPAC: quinolin-3-ol
English name: 3-Hydroxyquinoline
Molecular formula: C9H7NO
Molecular weight: 145.16

Names & synonyms

3-HydroxyquinolineQuinolin-3-ol3-QUINOLINOL3-QuinololCCRIS 4328EINECS 209-456-7UNII-12PZ582CI0BRN 0113185DTXSID0020672712PZ582CI05-21-03-00224 (Beilstein Handbook Reference)RefChem:94401

Show more names

3-Quinolinol >3-HYDROXYQUINOLINE3-HYDROXYQUINOLINE 98%3-Hydroxyquinoline, 95+%3-HYDROXYQUINOLINE, 97+%3-Hydroxyquinoline,97%,OR-3952

DTXCID30129218IQQDNMHUOLMLNJ-UHFFFAOYSA-N580-18-7MFCD001690183-hydroxychinolinQuinolin-3-o13-hydroxy-quinoline3-hydroxyquinoline, AldrichCPR

Database identifiers

CAS: 580-18-7
PubChem CID: 11376
DTXSID: DTXSID00206727
ChEMBL: CHEMBL3236920
UNII: 12PZ582CI0
EC Number: 209-456-7
Nikkaji: J101.386F

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 33.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 138

Experimental & physicochemical properties

SpringerMaterials PropertiesCrystal structure

LogP2.08

Physicochemical properties

Melting point: 198 · 198-202°C
Boiling point: 264.27 °C · 264.27°C (rough estimate)
Density: 1.1555 · 1.1555 (rough estimate)
refractive index: 1.45 · 1.4500 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 4.28 · 4.28(at 20℃)
form: Crystalline Powder
color: Beige
Water Solubility: 587.9 mg/L · 587.9mg/L(20 ºC)
InChI: InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H
InChIKey: IQQDNMHUOLMLNJ-UHFFFAOYSA-N
SMILES: N1C2C(=CC=CC=2)C=C(O)C=1
EWG's Food Scores: 1 · 1
FDA UNII: 12 PZ582CI0 · 12PZ582CI0
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · WGK 3
RTECS: 4050000 · VC4050000
HS Code: 29334990 · 29334990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 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 (80%)

Safety data

wgk: WGK 3
rtecs: VC4050000
hs_code: 29334990
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H332-H335
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Pharmacology

Metabolism/Metabolites3OHQ is a known human metabolite of quinoline.

Applications

Uses3-Hydroxyquinoline is a chemical reagent used in the preparation cyclic peptides with an antitumor functionality. Quinoline derivative as a result of the metabolism by cytochrome P 450.