1-(Isoquinolin-3-yl)ethan-1-one

HCID 11275275CAS 91544-03-5

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)c1cc2ccccc2cn1
InChIKey: NLMXNLJJYMMQIF-UHFFFAOYSA-N
Molecular formula: C11H9NO
Average molar mass: 171.19 g/mol

Names & identifiers

Preferred name: 1-(Isoquinolin-3-yl)ethan-1-one
IUPAC: 1-isoquinolin-3-ylethanone
English name: 1-Isoquinolin-3-yl-ethanone
Molecular formula: C11H9NO
Molecular weight: 171.2

Names & synonyms

1-(ISOQUINOLIN-3-YL)ETHAN-1-ONERefChem:427909874-630-71-(isoquinolin-3-yl)ethanone91544-03-51-isoquinolin-3-yl-ethanone3-Acetylisoquinoline1-isoquinolin-3-ylethanoneMFCD066582913-acetyl-isoquinoline1-(3-isoquinolyl)ethanone1-(3-isoquinolinyl)ethanone

Show more names

Ethanone, 1-(3-isoquinolinyl)-Ethanone, 1-(3-isoquinolinyl)- (9CI)1-(Isoquinolin-3-yl)ethan-1-one - [K93791]

SCHEMBL2126619SCHEMBL30133777NLMXNLJJYMMQIF-UHFFFAOYSA-NAKOS006295633AB25777BS-29725SY128273CS-0141837

Database identifiers

CAS: 91544-03-5
PubChem CID: 11275275
EC Number: 874-630-7
Nikkaji: J1.477.465C

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 202

Physicochemical properties

Melting point: 88 °C · 88 °C
Boiling point: 88.5 · 88.5-89.0 °C
Density: 1.154 · 1.154±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 2.62 · 2.62±0.30(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C11H9NO/c1-8(13)11-6-9-4-2-3-5-10(9)7-12-11/h2-7H,1H3
InChIKey: NLMXNLJJYMMQIF-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC2=C(C=N1)C=CC=C2)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HS Code: 2933499090 · 2933499090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933499090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses1-(Isoquinolin-3-yl)ethanone is a useful research chemical used in the stereoselective preparation of benzoxazolylhydrazones via condensation of hydrazinobenzoxazoles with heteroaryl ketones.