Basic information
- Standard SMILES
N#Cc1cnccn1- InChIKey
PMSVVUSIPKHUMT-UHFFFAOYSA-N- Molecular formula
- C5H3N3
- Average molar mass
- 105.1 g/mol
- Monoisotopic mass
- 105.0326971
Overview
Cyanopyrazine is a nitrile and a member of pyrazines.
Names & identifiers
- Preferred name
- Pyrazinecarbonitrile
- IUPAC
- pyrazine-2-carbonitrile
- English name
- Pyrazinecarbonitrile
- Molecular formula
- C5H3N3
- Molecular weight
- 105.1
Names & synonyms
Pyrazinecarbonitrile19847-12-22-CyanopyrazineCyanopyrazinePyrazinenitrilePyrazinonitrileNSC-7237174CP756B49NSC-166137CHEBI:3982DTXSID9066540RefChem:470759
Show more names
CPZPYRAZINE-2,3-DIOLNSC 1661372-CYANOPYARINE2-Cyano-Pyrazin
DTXCID6036174243-369-5Pyrazine-2-carbonitrile2-PyrazinecarbonitrileMFCD00049361Pyrazinamide EP Impurity BPyrazinecarbonitrile-PncA Inhibitor, 6
Database identifiers
- CAS
19847-12-2- PubChem CID
- 73172
- DTXSID
DTXSID9066540- ChEMBL
CHEMBL4553837- ChEBI
CHEBI:3982- UNII
- 74CP756B49
- EC Number
- 243-369-5
- Nikkaji
- J62.479I
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 49.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 112
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 18 · 18-20°C
- Boiling point
- 87 °C/6 · 87 °C/6 mmHg (lit.)
- Density
- 1.174 g/mL · 1.174 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.534(lit.)
- Flash point
- 206 °F · 206 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Acetonitrile (Slightly), Chloroform (Slightly)
- form
- Liquid
- pka
- -1.97 · -1.97±0.10(Predicted)
- color
- Clear colorless to yellow
- Water Solubility
- Slightly soluble in water.
- BRN
- 110008 · 110008
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- 1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H
- InChIKey
- PMSVVUSIPKHUMT-UHFFFAOYSA-N
- SMILES
- N#Cc1cnccn1
- LogP
- -0.01 · -0.010
- CAS DataBase Reference
- 19847 · 19847-12-2(CAS DataBase Reference)
- FDA UNII
- 74 CP756B49 · 74CP756B49
- NIST Chemistry Reference
- Cyanopyrazine(19847-12-2)
- EPA Substance Registry System
- 2 · 2-Cyanopyrazine (19847-12-2)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29339990 · 29339990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (95.9%): 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information2-Pyrazinecarbonitril: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (95.9%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- hs_code
- 29339990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Pyrazinecarbonitrile: ACTIVE
Applications
UsesPyrazinenitrile (Pyrazinamide EP Impurity) is used as a single-source precursor in the synthesis of metal-free nitrogen-doped carbon nanoparticles (NCNPs). Also, it is an important intermediate in the production of pyrazinamide as an effective anti-tubercular drug.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: Cyanopyrazine is a member of pyrazines and a nitrile.
Related reactions
63 records
Linked notes
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