3,5-dimethyl-4-(2-phenoxyethyl)-1H-pyrazole
Basic information
- CAS
83467-26-9- Standard SMILES
Cc1n[nH]c(C)c1CCOc1ccccc1- InChIKey
AZXYFDHESWKTIW-UHFFFAOYSA-N- Molecular formula
- C13H16N2O
- Average molar mass
- 216.28 g/mol
- Monoisotopic mass
- 216.12626314
Names & identifiers
- Preferred name
- 3,5-dimethyl-4-(2-phenoxyethyl)-1H-pyrazole
- IUPAC
- 3,5-dimethyl-4-(2-phenoxyethyl)-1H-pyrazole
- English name
- 3,5-DIMETHYL-4-(2-PHENOXYETHYL)-PYRAZOLE
- Molecular formula
- C13H16N2O
- Molecular weight
- 216.28
Names & synonyms
3,5-dimethyl-4-(2-phenoxyethyl)-1H-pyrazole83467-26-93,5-dimethyl-4-(2-phenoxyethyl)pyrazoleDTXSID803907593,5-Dimethyl-4-(2-phenoxyoethyl)pyrazoleDB-0759333,5-Dimethyl-4-(2-phenoxy-ethyl)-1H-pyrazoleAKOS PAO-13643,5-DIMETHYL-4-(2-PHENOXYETHYL)-PYRAZOLE3,5-DIMETHYL-4-(2-PHENOXYOETHYL)-PYRAZOLE1H-Pyrazole, 3,5-dimethyl-4-(2-phenoxyethyl)-
Database identifiers
- CAS
83467-26-9- PubChem CID
- 3260657
- DTXSID
DTXSID80390759
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 37.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 204
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 56 · 56-57 °C
- Boiling point
- 196 · 196-197 °C(Press: 0.1 Torr)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- pka
- 15.57 · 15.57±0.50(Predicted)
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HS Code
- 2933199090 · 2933199090
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
- hs_code
- 2933199090
- hazard_code
- Xi
- hazard_note
- Irritant
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Compound notes
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