Basic information
- CAS
475626-49-4- Standard SMILES
N#CCCn1cc(C#N)c(-c2ccc(Br)cc2)n1- InChIKey
WAJZTWSFZZDHLY-UHFFFAOYSA-N- Molecular formula
- C13H9BrN4
- Average molar mass
- 301.14 g/mol
- Monoisotopic mass
- 300.00106
Names & identifiers
- Preferred name
- 3-(4-Bromophenyl)-1-(2-cyanoethyl)-1H-pyrazole-4-carbonitrile
- IUPAC
- 3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carbonitrile
- English name
- 3-(4-Bromophenyl)-1-(2-cyanoethyl)-1H-pyrazole-4-carbonitrile
- Molecular formula
- C13H9BrN4
- Molecular weight
- 301.14
Names & synonyms
3-(4-Bromophenyl)-1-(2-cyanoethyl)-1H-pyrazole-4-carbonitrile475626-49-43-(4-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carbonitrileF0383-0251SMSSF-0049985AKOS005206482EN300-237656SR-01000005829SR-01000005829-13-(p-bromophenyl)-1-(2-cyanoethyl)-4-pyrazolecarbonitrile1H-Pyrazole-1-propanenitrile, 3-(4-bromophenyl)-4-cyano-
Database identifiers
- CAS
475626-49-4- PubChem CID
- 4290885
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 65.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 371
Physicochemical properties
- Boiling point
- 520.3 · 520.3±50.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- -2.74 · -2.74±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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