5-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
Basic information
- CAS
1007541-94-7- Standard SMILES
Cc1c(C(=O)O)cnn1C(C)C- InChIKey
IIUHZXGAQHOQSG-UHFFFAOYSA-N- Molecular formula
- C8H12N2O2
- Average molar mass
- 168.19 g/mol
- Monoisotopic mass
- 168.08987763
Names & identifiers
- Preferred name
- 5-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
- IUPAC
- 5-methyl-1-propan-2-ylpyrazole-4-carboxylic acid
- English name
- 1-Isopropyl-5-methyl-1H-pyrazole-4-carboxylic acid
- Molecular formula
- C8H12N2O2
- Molecular weight
- 168.19
Names & synonyms
1007541-94-75-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acidRefChem:536859831-577-41-isopropyl-5-methyl-1H-pyrazole-4-carboxylic acid1-Isopropyl-5-methyl-pyraZole-4-carboxylic acidMFCD087006505-methyl-1-propan-2-ylpyrazole-4-carboxylic acidSCHEMBL574416IIUHZXGAQHOQSG-UHFFFAOYSA-NHQB54194AKOS003673000
Show more names
1H-Pyrazole-4-carboxylic acid, 5-methyl-1-(1-methylethyl)-
AT10396DA-29271SY148822CS-0120143EN300-124985F6089425-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylicacidZ802539828
Database identifiers
- CAS
1007541-94-7- PubChem CID
- 23005671
- EC Number
- 831-577-4
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 182
Physicochemical properties
- Boiling point
- 300.7 · 300.7±22.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 3.48 · 3.48±0.25(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H302-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
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, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H302-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Related reactions
2 records
Compound notes
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