CAS 42972-46-3 1-(5-Methylpyridin-3-yl)ethan-1-one (HCID 577569)

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Basic information

CAS: 42972-46-3
Standard SMILES: CC(=O)c1cncc(C)c1
InChIKey: DIASEPULVQSMAS-UHFFFAOYSA-N
Molecular formula: C8H9NO
Average molar mass: 135.16 g/mol
Monoisotopic mass: 135.06841391

Names & identifiers

Preferred name: 1-(5-Methylpyridin-3-yl)ethan-1-one
IUPAC: 1-(5-methyl-3-pyridinyl)ethanone
English name: Ethanone, 1-(5-Methyl-3-pyridinyl)-
Molecular formula: C8H9NO
Molecular weight: 135.16

Names & synonyms

1-(5-methylpyridin-3-yl)ethan-1-oneRefChem:426586848-648-01-(5-methylpyridin-3-yl)ethanone42972-46-3Ethanone, 1-(5-methyl-3-pyridinyl)-MFCD115534961-(5-Methyl-3-pyridyl)ethanoneSCHEMBL3102318SCHEMBL4922480SCHEMBL4923797SCHEMBL27385326

Show more names

3 - acetyl - 5 - Methylpyridine

1-(5-methylpyrid-3-yl)ethanoneDTXSID003419851-(5-methyl-pyridin-3-yl)-ethanone1-(5-Methyl-3-pyridinyl)ethanone #AKOS006324323AC-31666AS-62329SY155666

Database identifiers

CAS: 42972-46-3
PubChem CID: 577569
DTXSID: DTXSID00341985
EC Number: 848-648-0

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 133

Physicochemical properties

Boiling point: 250.5 · 250.5±20.0 °C(Predicted)
Density: 1.036 · 1.036±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.72 · 3.72±0.20(Predicted)
Appearance: Light yellow to yellow Solid-liquid mixture
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H320-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-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.