CAS 4843-98-5 1H-Pyrazol-4-ol (HCID 119218)

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Basic information

CAS: 4843-98-5
Standard SMILES: Oc1cn[nH]c1
InChIKey: KAUABWYBFARJAF-UHFFFAOYSA-N
Molecular formula: C3H4N2O
Average molar mass: 84.08 g/mol
Monoisotopic mass: 84.03236275

Names & identifiers

Preferred name: 1H-Pyrazol-4-ol
IUPAC: 1H-pyrazol-4-ol
English name: 4-hydroxypyrazole
Molecular formula: C3H4N2O
Molecular weight: 84.08

Names & synonyms

1H-Pyrazol-4-ol4-Hydroxypyrazole4843-98-5DTXSID60197526RefChem:908344DTXCID201200174-hydroxypyrazolPyrazol-4-olMFCD016931184-HPBRN 0106311KAUABWYBFARJAF-UHFFFAOYSA-N

Show more names

InChI=1/C3H4N2O/c6-3-1-4-5-2-3/h1-2,6H,(H,4,5

4-oxy-1H-pyrazole4-Hydroxy-1H-pyrazoleBaricitinib Impurity 331h-pyrazol-2-ium-4-olate5-23-10-00487 (Beilstein Handbook Reference)SCHEMBL126677SCHEMBL277589SCHEMBL277590

Database identifiers

CAS: 4843-98-5
PubChem CID: 119218
DTXSID: DTXSID60197526
EC Number: 184-040-5
Nikkaji: J78.779E

Properties

Computed structural properties

XLogP: -0.8
Topological polar surface area: 48.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 48.1

Physicochemical properties

Boiling point: 326.1 · 326.1±15.0 °C(Predicted)
Density: 1.415 · 1.415±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 9.08 · 9.08±0.10(Predicted)
Appearance: Off-white to yellow Solid
InChI: InChI=1S/C3H4N2O/c6-3-1-4-5-2-3/h1-2,6H,(H,4,5)
InChIKey: KAUABWYBFARJAF-UHFFFAOYSA-N
SMILES: N1C=C(O)C=N1
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 261 · P261-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.