CAS 950858-65-8 1-tert-Butyl-1H-pyrazole-4-carboxylic acid (HCID 24696291)

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Basic information

CAS: 950858-65-8
Standard SMILES: CC(C)(C)n1cc(C(=O)O)cn1
InChIKey: UQRFFZHSJYVBMX-UHFFFAOYSA-N
Molecular formula: C8H12N2O2
Average molar mass: 168.19 g/mol
Monoisotopic mass: 168.08987762

Names & identifiers

Preferred name: 1-tert-Butyl-1H-pyrazole-4-carboxylic acid
IUPAC: 1-tert-butylpyrazole-4-carboxylic acid
English name: 1-tert-butyl-1H-pyrazole-4-carboxylic acid
Molecular formula: C8H12N2O2
Molecular weight: 168.19

Names & synonyms

1-tert-butyl-1H-pyrazole-4-carboxylic acid950858-65-8DTXSID40640803RefChem:235365DTXCID50591554845-145-81-TERT-BUTYLPYRAZOLE-4-CARBOXYLIC ACID1-(tert-Butyl)-1H-pyrazole-4-carboxylic acidMFCD09934934SCHEMBL1406534UQRFFZHSJYVBMX-UHFFFAOYSA-NANB85865

Show more names

1-(tert-Butyl)-1H-pyrazol-4-carboxylic acid1-(1,1-Dimethylethyl)-1H-pyrazole-4-carboxylic acid1H-Pyrazole-4-carboxylic acid, 1-(1,1-dimethylethyl)-

AKOS000179136CS-W021368SB129981-t-butyl-1H-pyrazole-4-carboxylic acidBS-13647SY107930tert-butyl-1H-pyrazole-4-carboxylic acid1-(tert-Butyl)pyrazole-4-carboxylic Acid

Database identifiers

CAS: 950858-65-8
PubChem CID: 24696291
DTXSID: DTXSID40640803
EC Number: 845-145-8

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 186

Physicochemical properties

Boiling point: 306.2 · 306.2±15.0 °C(Predicted)
Density: 1.15 · 1.15±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.91 · 3.91±0.10(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

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.