1-(difluoromethyl)-1H-pyrazole-4-carbonitrile
Basic information
- CAS
1229623-41-9- Standard SMILES
N#Cc1cnn(C(F)F)c1- InChIKey
BYUPGFOHOPAVGD-UHFFFAOYSA-N- Molecular formula
- C5H3F2N3
- Average molar mass
- 143.09 g/mol
Names & identifiers
- Preferred name
- 1-(difluoromethyl)-1H-pyrazole-4-carbonitrile
- IUPAC
- 1-(difluoromethyl)pyrazole-4-carbonitrile
- English name
- 1-Difluoromethyl-1H-pyrazole-4-carbonitrile
- Molecular formula
- C5H3F2N3
- Molecular weight
- 143.09
Names & synonyms
1-(difluoromethyl)-1H-pyrazole-4-carbonitrile1229623-41-9MFCD151432841-(difluoromethyl)pyrazole-4-carbonitrileSCHEMBL17395099STL414898AKOS015921419SB85806CS-03292321-(DIFLUOROMETHYL)-1H-PYRAZOL-4-YL CYANIDE1-Difluoromethyl-1H-pyrazole-4-carbonitrile1H-Pyrazole-4-carbonitrile, 1-(difluoromethyl)-
Database identifiers
- CAS
1229623-41-9
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Boiling point
- 202.6 · 202.6±40.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- -4.54 · -4.54±0.19(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
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
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
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Related reactions
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Compound notes
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