1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
Basic information
- CAS
436096-96-7- Standard SMILES
CC(C)n1cc(C(=O)O)cn1- InChIKey
VGEBYDKBJHWBGS-UHFFFAOYSA-N- Molecular formula
- C7H10N2O2
- Average molar mass
- 154.17 g/mol
- Monoisotopic mass
- 154.07422757
Names & identifiers
- Preferred name
- 1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
- IUPAC
- 1-propan-2-ylpyrazole-4-carboxylic acid
- English name
- 1-Isopropyl-1H-pyrazole-4-carboxylic acid
- Molecular formula
- C7H10N2O2
- Molecular weight
- 154.17
Names & synonyms
1-(propan-2-yl)-1H-pyrazole-4-carboxylic acidRefChem:428435856-332-91-Isopropyl-1H-pyrazole-4-carboxylic acid436096-96-7MFCD037017001-isopropylpyrazole-4-carboxylic acid1-propan-2-ylpyrazole-4-carboxylic acidChemDiv3_006931SCHEMBL2057002DTXSID203548301-isopropyl-1 h-pyrazole-4-carboxylic acid
Show more names
1-(1-Methylethyl)-1H-pyrazole-4-carboxylic acidAKOS B024475AKOS PAO-0320CHEMBRDG-BB 4003136ART-CHEM-BB B024475TIMTEC-BB SBB0072761-propan-2-yl-4-pyrazolecarboxylate1-isopropyl-4-pyrazolecarboxylic acid
1H-PYRAZOLE-4-CARBOXYLIC ACID, 1-(1-METHYLETHYL)-1-(methylethyl)pyrazole-4-carboxylic acidVGEBYDKBJHWBGS-UHF1-ISOPROPYL-1H-PYRAZOLE-4-CARBOXYLICACIDVGEBYDKBJHWBGS-UHFFFAOYSA-NHMS1492L01ALBB-014312BBL030073
Database identifiers
- CAS
436096-96-7- PubChem CID
- 784155
- DTXSID
DTXSID20354830- EC Number
- 856-332-9
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 159
Physicochemical properties
- Boiling point
- 297.2 · 297.2±13.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Sealed in dry,2-8°C
- pka
- 3.85 · 3.85±0.10(Predicted)
- form
- solid
- Appearance
- White to off-white Solid
- InChI
- 1S/C7H10N2O2/c1-5(2)9-4-6(3-8-9)7(10)11/h3-5H,1-2H3,(H,10,11)
- InChIKey
- VGEBYDKBJHWBGS-UHFFFAOYSA-N
- SMILES
- O=C(O)C1=CN(N=C1)C(C)C
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- WGK Germany
- 3 · 3
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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