Pyrazine-2,5-dicarbaldehyde
Basic information
- CAS
77666-94-5- Standard SMILES
O=Cc1cnc(C=O)cn1- InChIKey
HTGODBGFEKUXOL-UHFFFAOYSA-N- Molecular formula
- C6H4N2O2
- Average molar mass
- 136.11 g/mol
- Monoisotopic mass
- 136.02727738
Names & identifiers
- Preferred name
- Pyrazine-2,5-dicarbaldehyde
- IUPAC
- pyrazine-2,5-dicarbaldehyde
- English name
- pyrazine-2,5-dicarbaldehyde
- Molecular formula
- C6H4N2O2
- Molecular weight
- 136.11
Names & synonyms
PYRAZINE-2,5-DICARBALDEHYDE77666-94-52,5-PYRAZINEDICARBOXALDEHYDEMFCD15144317Acimox impurity 6pyrazine-2,5-dicarboxaldehyde2,5-diformylpyrazineSCHEMBL1825784SCHEMBL11597526HTGODBGFEKUXOL-UHFFFAOYSA-NAB70646SY231303
Show more names
DB-096822CS-0169818EN300-725127G69982F695835
Database identifiers
- CAS
77666-94-5- PubChem CID
- 13624978
- Nikkaji
- J3.097.432H
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 59.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 122
Physicochemical properties
- Melting point
- 124 · 124-125 °C(Solv: chloroform (67-66-3); isopropyl ether (108-20-3))
- Boiling point
- 273.8 · 273.8±40.0 °C(Predicted)
- Density
- 1.371 · 1.371±0.06 g/cm3(Predicted)
- pka
- -3.28 · -3.28±0.10(Predicted)
- InChI
- InChI=1S/C6H4N2O2/c9-3-5-1-7-6(4-10)2-8-5/h1-4H
- InChIKey
- HTGODBGFEKUXOL-UHFFFAOYSA-N
- SMILES
- C1(C=O)=NC=C(C=O)N=C1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Chemistry & industry
Applications
UsesPyrazine-2,5-dicarbaldehyde is used as a ligand in the synthesis of MOF materials.
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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