Quinoxaline-6-carboxaldehyde

HCID 763958

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 130345-50-5
Standard SMILES: O=Cc1ccc2nccnc2c1
InChIKey: UGOIXUFOAODGNI-UHFFFAOYSA-N
Molecular formula: C9H6N2O
Average molar mass: 158.16 g/mol
Monoisotopic mass: 158.04801281

Names & identifiers

Preferred name: Quinoxaline-6-carboxaldehyde
IUPAC: quinoxaline-6-carbaldehyde
English name: Quinoxaline-6-carbaldehyde
Molecular formula: C9H6N2O
Molecular weight: 158.16

Names & synonyms

quinoxaline-6-carboxaldehydeRefChem:872073640-712-4Quinoxaline-6-carbaldehyde130345-50-56-quinoxalinecarboxaldehydeMFCD00805834DTXSID30354124F0178-0077AKOS000270311AB07316SY042757

Show more names

7-Chloro-1H-iMidazo[1,2-a]pyridin-8-aMineAKOS BBS-00005346RARECHEM AM LA 0024IFLAB-BB F0178-00776-quinoxaline forMaldehyde6-Quinoxalinecarboxaldehyde (9CI)

EN300-541986-FormylquinoxalineBCP265406-quinoxalinecarbaldehydeBB 0216343FT-0643129SCHEMBL97819SCHEMBL97820

Database identifiers

CAS: 130345-50-5
PubChem CID: 763958
DTXSID: DTXSID30354124
EC Number: 640-712-4

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 42.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 130 · 130-131 °C
Boiling point: 319.8 · 319.8±22.0 °C(Predicted)
Density: 1.299 · 1.299±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -0.24 · -0.24±0.30(Predicted)
form: solid
color: Pale brown
InChI: InChI=1S/C9H6N2O/c12-6-7-1-2-8-9(5-7)11-4-3-10-8/h1-6H
InChIKey: UGOIXUFOAODGNI-UHFFFAOYSA-N
SMILES: N1C2C(=CC(C=O)=CC=2)N=CC=1
CAS DataBase Reference: 130345 · 130345-50-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 302 · H302-H314
Precautionary statements: 280 · P280-P305+P351+P338-P310
Hazard Codes: Xi
Risk Statements: 41 · 41
Safety Statements: 26 · 26-39
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

hs_code: 2933998090
risk_code: 41
Signal word: Danger
Symbol(GHS): GHS07,GHS05
hazard_code: Xi
safety_code: 26-39
hazard_class: IRRITANT
Hazard statements: H302-H314
Precautionary statements: P280-P305+P351+P338-P310

Chemistry & industry

Applications

UsesQuinoxaline-6-carbaldehyde can be used as raw material or intermediate of organic synthesis. It is used in the synthesis of 6-(bromomethyl)quinoxaline and ligands for targeting RNA.