1H-Pyrazole-4-carbonitrile

HCID 564449

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Basic information

CAS: 31108-57-3
Standard SMILES: N#Cc1cn[nH]c1
InChIKey: NUGZBVBZIDWZAD-UHFFFAOYSA-N
Molecular formula: C4H3N3
Average molar mass: 93.09 g/mol
Monoisotopic mass: 93.03269711

Names & identifiers

Preferred name: 1H-Pyrazole-4-carbonitrile
IUPAC: 1H-pyrazole-4-carbonitrile
English name: 4-Cyanopyrazole
Molecular formula: C4H3N3
Molecular weight: 93.09

Names & synonyms

1H-Pyrazole-4-carbonitrileRefChem:439074803-601-34-Cyanopyrazole31108-57-3Pyrazole-4-carbonitrileMFCD00040250CHEMBL5401004DTXSID903404024-Cyano-1H-pyrazoleCS-W007650SB19925

Show more names

SW-47SWF-474-CYANOPYRAZOLE 97%4-Pyrazolecarbonitrile1H-Pyrazole-4-carbonitrle1H-Pyrazol-4-carbonitrile

1H-Pyrazole-4-carbonitrile, AldrichCPRAS-58699SY035874F8883-2654Z1082448648Pyrazole-4-carbonitrile; 1H-Pyrazole-4-carbonitrileAMY11890A820724

Database identifiers

CAS: 31108-57-3
PubChem CID: 564449
DTXSID: DTXSID90340402
ChEMBL: CHEMBL5401004
EC Number: 803-601-3
Nikkaji: J117.169K

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 52.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 101

Physicochemical properties

Melting point: 190 · 190-192°C
Boiling point: 317.4 · 317.4±15.0 °C(Predicted)
Density: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 10.3 · 10.30±0.50(Predicted)
form: Solid
color: White
InChI: InChI=1S/C4H3N3/c5-1-4-2-6-7-3-4/h2-3H,(H,6,7)
InChIKey: NUGZBVBZIDWZAD-UHFFFAOYSA-N
SMILES: N1C=C(C#N)C=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H332-H335
Precautionary statements: 233 · P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P322-P330-P332+P313-P337+P313-P340-P362-P363-P403-P403+P233-P405-P501
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · 3
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.；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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
hs_code: 2933199090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Hazard statements: H302-H312-H315-H319-H332-H335
Precautionary statements: P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P322-P330-P332+P313-P337+P313-P340-P362-P363-P403-P403+P233-P405-P501