Basic information
- Standard SMILES
Cc1cc(N=C=O)nn1C- InChIKey
SPTWKMQWTRDQJD-UHFFFAOYSA-N- Molecular formula
- C6H7N3O
- Average molar mass
- 137.14 g/mol
Names & identifiers
- Preferred name
- 3-Isocyanato-1,5-dimethyl-1H-pyrazole
- IUPAC
- 3-isocyanato-1,5-dimethylpyrazole
- English name
- 3-ISOCYANATO-1,5-DIMETHYL-1H-PYRAZOLE
- Molecular formula
- C6H7N3O
- Molecular weight
- 137.14
Names & synonyms
3-Isocyanato-1,5-dimethyl-1H-pyrazole1378585-57-93-isocyanato-1,5-dimethylpyrazoleAKOS0159176801H-Pyrazole, 3-isocyanato-1,5-dimethyl-
Database identifiers
- CAS
1378585-57-9
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 47.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 164
Physicochemical properties
- Boiling point
- 227.1 · 227.1±20.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 0.91 · 0.91±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
江西康远化工有限公司[email protected]
MATRIX[email protected]
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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