1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-one

HCID 843977

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Basic information

CAS: 52773-23-6
Standard SMILES: CC(=O)c1cn(C)nc1C
InChIKey: BRJHIUPNDYVERF-UHFFFAOYSA-N
Molecular formula: C7H10N2O
Average molar mass: 138.17 g/mol
Monoisotopic mass: 138.07931294

Names & identifiers

Preferred name: 1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-one
IUPAC: 1-(1,3-dimethylpyrazol-4-yl)ethanone
English name: 1-(1,3-Dimethyl-1 H-pyrazol-4-yl)-ethanone
Molecular formula: C7H10N2O
Molecular weight: 138.17

Names & synonyms

1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-oneRefChem:419352800-411-21-(1,3-dimethyl-1H-pyrazol-4-yl)ethanone52773-23-61-(1,3-dimethylpyrazol-4-yl)ethanoneMFCD004668391-(1,3-Dimethyl-1H-pyrazol-4-yl)-ethanone1-(1,3-DIMETHYL-1 H-PYRAZOL-4-YL)-ETHANONE4-acetyl-1,3-dimethylpyrazoleEthanone, 1-(1,3-dimethyl-1H-pyrazol-4-yl)-AKOS PAO-0386

Show more names

1-(1,3-dimethyl-4-pyrazolyl)ethanone

SCHEMBL1639886TIMTEC-BB SBB009284DTXSID90357116AKOS B007420BRJHIUPNDYVERF-UHFFFAOYSA-NART-CHEM-BB B007420CHEMBRDG-BB 4002405ALBB-002836

Database identifiers

CAS: 52773-23-6
PubChem CID: 843977
DTXSID: DTXSID90357116
EC Number: 800-411-2
Nikkaji: J3.219.280G

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 34.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 147

Physicochemical properties

Boiling point: 231.8 · 231.8±20.0 °C(Predicted)
Density: 1.09 · 1.09±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 0.31 · 0.31±0.10(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H302-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: Xi
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): 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)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H335-H319-H302-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362