CAS 3968-40-9 1-(1-phenyl-1H-pyrazol-4-yl)ethan-1-one (HCID 822987)

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Basic information

CAS: 3968-40-9
Standard SMILES: CC(=O)c1cnn(-c2ccccc2)c1
InChIKey: ZZLLGMSBHKIMHK-UHFFFAOYSA-N
Molecular formula: C11H10N2O
Average molar mass: 186.21 g/mol
Monoisotopic mass: 186.07931295

Names & identifiers

Preferred name: 1-(1-phenyl-1H-pyrazol-4-yl)ethan-1-one
IUPAC: 1-(1-phenylpyrazol-4-yl)ethanone
English name: 1-(1-Phenyl-1H-pyrazol-4-yl)ethanone
Molecular formula: C11H10N2O
Molecular weight: 186.21

Names & synonyms

3968-40-91-(1-phenyl-1H-pyrazol-4-yl)ethan-1-oneRefChem:419947982-769-01-(1-phenyl-1H-pyrazol-4-yl)ethanone4-Acetyl-1-phenyl-1H-pyrazole1-(1-phenylpyrazol-4-yl)ethanoneMFCD001596311-(1-Phenyl-1H-Pyrazol-4-Yl)-Ethanone4-acetyl-1-phenylpyrazoleEthanone, 1-(1-phenyl-1H-pyrazol-4-yl)-1-phenyl-4-acetylpyrazole

Show more names

1-(1-phenyl-1H-pyrazol-4-yl)ethanone(SALTDATA: FREE)

1-Phenyl-4-acetyl pyrazole1-Phenyl-4-acetyl-pyrazoleSCHEMBL4118702DAA96840AKOS009312785PS-48441-(1-Phenyl-1H-pyrazole-4-yl)ethanoneCS-0206862

Database identifiers

CAS: 3968-40-9
PubChem CID: 822987
EC Number: 982-769-0
Nikkaji: J79.891F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 34.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 211

Physicochemical properties

Melting point: 129 °C · 129 °C
Boiling point: 155 · 155-160 °C(Press: 5 Torr)
Density: 1.13 · 1.13±0.1 g/cm3(Predicted)
pka: -3.09 · -3.09±0.10(Predicted)
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.