Pyridin-2,6-diacetyl

2,6-Diacetylpyridine

HCID 70790CAS 1129-30-2

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Grundinformationen

Standard-SMILES: CC(=O)c1cccc(C(C)=O)n1
InChIKey: BEZVGIHGZPLGBL-UHFFFAOYSA-N
Summenformel: C9H9NO2
Durchschnittliche Molmasse: 163,17 g/mol
Monoisotopische Masse: 163,06332853

Namen und Bezeichner

Bevorzugter Name: 2,6-Diacetylpyridine
IUPAC: 1-(6-acetyl-2-pyridinyl)ethanone
Lokaler Name: Pyridin-2,6-diacetyl
Englischer Name: 2,6-Diacetylpyridine
Summenformel: C9H9NO2
Molmasse: 163.17

Namen und Synonyme

2,6-Diacetylpyridine1129-30-2Pyridine-2,6-diacetylEthanone, 1,1'-(2,6-pyridinediyl)bis-P34UXL3MYVEINECS 214-442-9NSC-63355DTXSID10150202NSC 633551,1'-(2,6-PYRIDINEDIYL)BIS(ETHANONE)1,1'-(2,6-Pyridinediyl)bis[ethanone]Pyridine2,6diacetyl

Weitere Namen anzeigen

1,1'-(pyridine-2,6-diyl)bis(ethan-1-one)2,6-DiacetyL2,6-diacetylpyrdinePyridin-2,6-diacetyl2,6-Diacetylpyridine>2,6-Diacetylpyridine,99%2,6-Diacetylpyridine 99%

RefChem:445277DTXCID0072693214-442-91-(6-acetylpyridin-2-yl)ethanone1,1'-(pyridine-2,6-diyl)diethanoneMFCD000063041-(6-acetylpyridin-2-yl)ethan-1-one1-(6-Acetyl-pyridin-2-yl)-ethanone

Datenbank-Bezeichner

CAS: 1129-30-2
PubChem CID: 70790
DTXSID: DTXSID10150202
UNII: P34UXL3MYV
EC Number: 214-442-9
Nikkaji: J149.829K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 47 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 181

Experimentelle und physikochemische Eigenschaften

Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 79 · 79-82 °C (lit.)
Siedepunkt: 126 °C · 126 °C / 6mmHg
Dichte: 1.2021 · 1.2021 (rough estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Crystalline Needles or Powder
pka: 0.88 · 0.88±0.10(Predicted)
Farbe: White to off-white
Wasserlöslichkeit: Soluble in water, chloroform, and DMSO.
BRN: 118286 · 118286
InChI: InChI=1S/C9H9NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-5H,1-2H3
InChIKey: BEZVGIHGZPLGBL-UHFFFAOYSA-N
SMILES: C1(C(=O)C)=NC(C(=O)C)=CC=C1
LogP: 1.319 · 1.319 (est)
CAS Datenbank: 1129 · 1129-30-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 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.