Basic information
- CAS
55557-52-3- Standard SMILES
N#Cc1nccnc1Cl- InChIKey
SDLFAEGTVBPHBK-UHFFFAOYSA-N- Molecular formula
- C5H2ClN3
- Average molar mass
- 139.54 g/mol
- Monoisotopic mass
- 138.99372474
Names & identifiers
- Preferred name
- 3-Chloropyrazine-2-carbonitrile
- IUPAC
- 3-chloropyrazine-2-carbonitrile
- English name
- 3-Chloropyrazine-2-carbonitrile
- Molecular formula
- C5H2ClN3
- Molecular weight
- 139.54
Names & synonyms
3-chloropyrazine-2-carbonitrileDTXSID20303404RefChem:500527DTXCID50254536670-636-755557-52-32-Chloro-3-cyanopyrazineMFCD002196533-CHLORO-2-CYANOPYRAZINE3-CHLORO-2-PYRAZINECARBONITRILEPyrazinecarbonitrile, 3-chloro-Favipiravir Impurity 10
Show more names
BUTTPARK 29\04-93Favipiravir Impurity2Favipiravir Impurity16Favipiravir Impurity 322-Chloro-3-cyannopyrazineoropyrazine-2-carbonitriL3-Chloropyrazine-2-carbon...3-Chlorpyrazin-2-carbonitril
3-cyano-2-chloropyrazineChlorocyanopyrazineNSC1582452-cyano-3-chloropyrazine2-chloro-3-cyano-pyrazineSCHEMBL1362803-chloropyrazin-2-carbonitrileorb3030455
Database identifiers
- CAS
55557-52-3- PubChem CID
- 292465
- DTXSID
DTXSID20303404- EC Number
- 670-636-7
- Nikkaji
- J437.393F
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 49.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 45 · 45-47°C
- Boiling point
- 264.1 · 264.1±35.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- -5.41 · -5.41±0.10(Predicted)
- form
- solid
- color
- Light brown to black
- InChI
- InChI=1S/C5H2ClN3/c6-5-4(3-7)8-1-2-9-5/h1-2H
- InChIKey
- SDLFAEGTVBPHBK-UHFFFAOYSA-N
- SMILES
- C1(C#N)=NC=CN=C1Cl
- CAS DataBase Reference
- 55557 · 55557-52-3(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 260 · P260-P280-P301+P310-P304+P340-P305+P351+P338-P312
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (33.3%): 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 (33.3%)
Safety data
- ridadr
- 3276
- hs_code
- 2933998090
- risk_code
- 20/21/22-36/37/38-41-37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_note
- Harmful
- safety_code
- 26-36/37/39-39
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P260-P280-P301+P310-P304+P340-P305+P351+P338-P312
Chemistry & industry
Applications
Uses3-Chloropyrazine-2-carbonitrile is a reactant in the syntheses of tuberculostatic pyrazine derivatives.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
69 records
Compound notes
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