4-Methyl-1H-pyrazole-1-acetaldehyde
Basic information
- CAS
1006471-31-3- Standard SMILES
Cc1cnn(CC=O)c1- InChIKey
PNQXDIWFZFBVJL-UHFFFAOYSA-N- Molecular formula
- C6H8N2O
- Average molar mass
- 124.14 g/mol
- Monoisotopic mass
- 124.06366288
Names & identifiers
- Preferred name
- 4-Methyl-1H-pyrazole-1-acetaldehyde
- IUPAC
- 2-(4-methylpyrazol-1-yl)acetaldehyde
- English name
- 1H-pyrazole-1-acetaldehyde, 4-methyl-
- Molecular formula
- C6H8N2O
- Molecular weight
- 124.14
Names & synonyms
1006471-31-3RefChem:5249824-Methyl-1H-pyrazole-1-acetaldehyde111-606-02-(4-methyl-1H-pyrazol-1-yl)acetaldehyde2-(4-methylpyrazol-1-yl)acetaldehyde(4-Methyl-Pyrazol-1-Yl)-AcetaldehydeSCHEMBL15395877AKOS0003099881h-pyrazole-1-acetaldehyde, 4-methyl-DB-016562
Database identifiers
- CAS
1006471-31-3- PubChem CID
- 19620658
- EC Number
- 111-606-0
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 34.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 105
Physicochemical properties
- Boiling point
- 210 · 210.0±23.0 °C(Predicted)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- pka
- 2.26 · 2.26±0.10(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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