CAS 40061-45-8 1-Phenyl-2-pyrazin-2-yl ethanone (HCID 520977)

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Basic information

CAS: 40061-45-8
Standard SMILES: O=C(Cc1cnccn1)c1ccccc1
InChIKey: WUYTZBFFXRNJSB-UHFFFAOYSA-N
Molecular formula: C12H10N2O
Average molar mass: 198.22 g/mol
Monoisotopic mass: 198.07931295

Names & identifiers

Preferred name: 1-Phenyl-2-pyrazin-2-yl ethanone
IUPAC: 1-phenyl-2-pyrazin-2-ylethanone
English name: 1-Phenyl-2-pyrazin-2-ylethanone
Molecular formula: C12H10N2O
Molecular weight: 198.22

Names & synonyms

1-Phenyl-2-pyrazin-2-yl ethanoneRefChem:435583674-347-71-phenyl-2-pyrazin-2-ylethanone40061-45-81-phenyl-2-(pyrazin-2-yl)ethanone1-phenyl-2-(pyrazin-2-yl)ethan-1-oneMFCD040379061-phenyl-2-pyrazin-2-ylethan-1-onephenacylpyrazinePhenacyl pyrazine1-phenyl-2-pyrazin-2-yl-ethanone

Show more names

Ethanone, 1-phenyl-2-(2-pyrazinyl)-1-Phenyl-2-(pyrazin-2-yl)ethan-1-one 95+%2-(Benzoylmethyl)-1,4-diazine, 2-Phenacylpyrazine

SCHEMBL1515801DTXSID00334514WUYTZBFFXRNJSB-UHFFFAOYSA-NSBB092299AKOS009157461PS-6001CS-0327449ST51042173

Database identifiers

CAS: 40061-45-8
PubChem CID: 520977
DTXSID: DTXSID00334514
EC Number: 674-347-7
Nikkaji: J620.974B

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 42.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 212

Physicochemical properties

Melting point: 82 · 82.0-83.0 °C
Boiling point: 343.4 · 343.4±27.0 °C(Predicted)
Density: 1.179 · 1.179±0.06 g/cm3(Predicted)
pka: 0.51 · 0.51±0.10(Predicted)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H290
Precautionary statements: 501 · P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (50%)；STOT SE 3 (100%)

Safety data

hs_code: 2933998090
Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314-H290
Precautionary statements: P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405