Basic information
- CAS
540531-52-0- Standard SMILES
Cc1cc(C)n(C(=O)C(Cl)Cl)n1- InChIKey
GDERMLDXLSQKHZ-UHFFFAOYSA-N- Molecular formula
- C7H8Cl2N2O
- Average molar mass
- 207.05 g/mol
Names & identifiers
- Preferred name
- 2,2-Dichloro-1-(3,5-dimethyl-1H-pyrazol-1-yl)ethanone
- IUPAC
- 2,2-dichloro-1-(3,5-dimethylpyrazol-1-yl)ethanone
- English name
- 1H-Pyrazole, 1-(dichloroacetyl)-3,5-dimethyl- (9CI)
- Molecular formula
- C7H8Cl2N2O
- Molecular weight
- 207.06
Names & synonyms
540531-52-02,2-Dichloro-1-(3,5-dimethyl-1H-pyrazol-1-yl)ethanoneAKOS003846911DB-3229991H-PYRAZOLE, 1-(DICHLOROACETYL)-3,5-DIMETHYL-1H-Pyrazole, 1-(dichloroacetyl)-3,5-dimethyl- (9CI)Ethanone, 2,2-dichloro-1-(3,5-dimethyl-1H-pyrazol-1-yl)-
Database identifiers
- CAS
540531-52-0
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 34.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Boiling point
- 277.4 · 277.4±50.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- -1.45 · -1.45±0.12(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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