CAS 5780-66-5 Pyrazine-2-carbaldehyde (HCID 11274980)

Substructure search Find similar structures

Basic information

CAS: 5780-66-5
Standard SMILES: O=Cc1cnccn1
InChIKey: DXBWJLDFSICTIH-UHFFFAOYSA-N
Molecular formula: C5H4N2O
Average molar mass: 108.1 g/mol
Monoisotopic mass: 108.03236276

Names & identifiers

Preferred name: Pyrazine-2-carbaldehyde
IUPAC: pyrazine-2-carbaldehyde
English name: Pyrazine-2-carbaldehyde
Molecular formula: C5H4N2O
Molecular weight: 108.1

Names & synonyms

Pyrazine-2-carbaldehydeDTXSID00460761RefChem:870445DTXCID90411580691-235-35780-66-5Pyrazine-2-carboxaldehyde2-pyrazinecarboxaldehydePyrazinecarboxaldehyde2-PYRAZINECARBALDEHYDEMFCD021792782-FORMYLPYRAZINE

Show more names

2-pyrazinylaldehydeRARECHEM AK ML 0127Pyrazin-2-carbaldehydePyrazine-2-carbaldehydPyrazine-2-caCSAldehyde

EX42FX5JBSPncA Inhibitor, 1BDBM92858pyrazine-2-carbaldehyde, AldrichCPRZ1013412214formylpyrazineUNII-EX42FX5JBSA831615

Database identifiers

CAS: 5780-66-5
PubChem CID: 11274980
DTXSID: DTXSID00460761
UNII: EX42FX5JBS
EC Number: 691-235-3
Nikkaji: J1.367.739E

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 42.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 84

Physicochemical properties

Boiling point: 57 · 57-58 °C
Density: 1.234 · 1.234±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
form: Cryst.
pka: -0.15 · -0.15±0.10(Predicted)
Appearance: Light yellow to brown Solid
InChI: InChI=1S/C5H4N2O/c8-4-5-3-6-1-2-7-5/h1-4H
InChIKey: DXBWJLDFSICTIH-UHFFFAOYSA-N
SMILES: C1(C=O)=NC=CN=C1
FDA UNII: 42 FX5JBS · EX42FX5JBS
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.