CAS 1593-08-4 Quinoxaline-2-carbaldehyde (HCID 594088)

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Basic information

CAS: 1593-08-4
Standard SMILES: O=Cc1cnc2ccccc2n1
InChIKey: UJEHWLFUEQHEEZ-UHFFFAOYSA-N
Molecular formula: C9H6N2O
Average molar mass: 158.16 g/mol
Monoisotopic mass: 158.04801281

Names & identifiers

Preferred name: Quinoxaline-2-carbaldehyde
IUPAC: quinoxaline-2-carbaldehyde
English name: 2-Quinoxalinecarbaldehyde
Molecular formula: C9H6N2O
Molecular weight: 158.16

Names & synonyms

Quinoxaline-2-carbaldehyde1593-08-4DTXSID50344042RefChem:872069DTXCID20295118673-182-82-formylquinoxaline2-quinoxalinecarboxaldehyde2-QuinoxalinecarbaldehydeQuinoxaline-2-carboxaldehydeMFCD00272280Chinoxalin-2-aldehyd

Show more names

AKOS B000386AKOS BBS-00005347IFLAB-BB F1938-0001ART-CHEM-BB B000386RARECHEM AK ML 0126TIMTEC-BB SBB009167Quinoxalin-2-carboxaldehyde

AKOS00011835010.14272/UJEHWLFUEQHEEZ-UHFFFAOYSA-N.1doi:10.14272/UJEHWLFUEQHEEZ-UHFFFAOYSA-N.1F1938-0001Z946020172-QuinoxalinecarbAMY36711A3520

Database identifiers

CAS: 1593-08-4
PubChem CID: 594088
DTXSID: DTXSID50344042
EC Number: 673-182-8
Nikkaji: J1.878.872A

Properties

Computed structural properties

XLogP: 1.1
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: 107 · 107-111°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
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: -0.15 · -0.15±0.30(Predicted)
form: Solid
color: Dark Orange to Very Dark Orange
InChI: 1S/C9H6N2O/c12-6-7-5-10-8-3-1-2-4-9(8)11-7/h1-6H
InChIKey: UJEHWLFUEQHEEZ-UHFFFAOYSA-N
SMILES: O=Cc1cnc2ccccc2n1
CAS DataBase Reference: 1593 · 1593-08-4(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.

Warning

H315 (95.6%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 45 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (95.6%)

Safety data

wgk: WGK 3
hs_code: 29339900
risk_code: 20/21/22-36/38-36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Harmful
safety_code: 26-36/37/39-22
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P261-P271-P280

Chemistry & industry

Applications

UsesA 2-substituted quinoxaline derivative used in the preparation of stabilized hemiacetals with a wide range of cosmetic uses.

UsesAs 2-substituted quinoxaline derivative, 2-Quinoxalinecarbaldehyde can be used in the the preparation of stabilized hemiacetals with a wide range of cosmetic uses.