5-Methylpyrazine-2-carboxaldehyde

HCID 13624977

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Basic information

CAS: 50866-30-3
Standard SMILES: Cc1cnc(C=O)cn1
InChIKey: JUPFEWGPEBACJP-UHFFFAOYSA-N
Molecular formula: C6H6N2O
Average molar mass: 122.12 g/mol
Monoisotopic mass: 122.04801281

Names & identifiers

Preferred name: 5-Methylpyrazine-2-carboxaldehyde
IUPAC: 5-methylpyrazine-2-carbaldehyde
English name: 5-methylpyrazine-2-carbaldehyde
Molecular formula: C6H6N2O
Molecular weight: 122.12

Names & synonyms

5-Methylpyrazine-2-carboxaldehydeRefChem:537311695-971-65-METHYLPYRAZINE-2-CARBALDEHYDE50866-30-35-Methyl-pyrazine-2-carbaldehydeMFCD106977925-METHYL-2-PYRAZINECARBALDEHYDE5-methyl-2-formylpyrazineSCHEMBL1206325AKOS012321434CS-W006037

Show more names

5-methylpyrazinaldehyde2-Formyl-5-methylpyrazine5-Methylpyrazin-2-carboxaldehyde5-Methyl-2-pyrazinecarboxaldehyde2-Formyl-5-methylpyrazine, 2-Formyl-5-methyl-1,4-diazine

PB238182-PYRAZINECARBOXALDEHYDE, 5-METHYL-EN300-101690Pyrazinecarboxaldehyde, 5-methyl-AMY15960A75355-methylpyrazine-2-aldehydeSCHEMBL5684095

Database identifiers

CAS: 50866-30-3
PubChem CID: 13624977
DTXSID: DTXSID60545285
EC Number: 695-971-6

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 42.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 105

Physicochemical properties

Melting point: 10 · 10-15℃
Boiling point: 273 ℃ · 273℃
Density: 1.176 · 1.176
Flash point: 79 ℃ · 79℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: low melting solid
pka: 0.54 · 0.54±0.10(Predicted)
color: Light orange
InChI: InChI=1S/C6H6N2O/c1-5-2-8-6(4-9)3-7-5/h2-4H,1H3
InChIKey: JUPFEWGPEBACJP-UHFFFAOYSA-N
SMILES: C1(C=O)=NC=C(C)N=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H302+H312+H332-H315
Precautionary statements: 261 · P261-P271-P280
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.