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Methyl-4-pyridylketon

4-Acetylpyridine

HCID 14282
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Grundinformationen

CAS
1122-54-9
Standard-SMILES
CC(=O)c1ccncc1
InChIKey
WMQUKDQWMMOHSA-UHFFFAOYSA-N
Summenformel
C7H7NO
Durchschnittliche Molmasse
121,14 g/mol
Monoisotopische Masse
121,05276385

Überblick

4-acetylpyridine is a dark amber liquid. (NTP, 1992)

Namen und Bezeichner

Bevorzugter Name
4-Acetylpyridine
IUPAC
1-pyridin-4-ylethanone
Lokaler Name
Methyl-4-pyridylketon
Englischer Name
4-Acetylpyridine
Summenformel
C7H7NO
Molmasse
121.14

Namen und Synonyme

4-Acetylpyridine1122-54-91-pyridin-4-ylethanoneMethyl 4-pyridyl ketoneEthanone, 1-(4-pyridinyl)-Pyridine, 4-acetyl-Ketone, methyl 4-pyridyl4-Pyridyl methyl ketone1-(4-PYRIDINYL)ETHANONENSC-111G47437IOW7DTXSID0022147
Weitere Namen anzeigen
1-pyridin-4-yl-ethanoneNSC 1114-Acetylpyridi4-acetyl-pyridin4-Acttylpyridine4-acetyl pyrdineAKOS BBS-00003233Acetylpyridine,4-
RefChem:517351DTXCID402147214-350-91-(pyridin-4-yl)ethan-1-one4-Acetyl pyridine1-(4-pyridyl)ethanone1-(pyridin-4-yl)ethanoneMFCD00006433

Datenbank-Bezeichner

CAS
1122-54-9
PubChem CID
14282
DTXSID
DTXSID0022147
ChEMBL
CHEMBL445953
UNII
G47437IOW7
EC Number
214-350-9
Nikkaji
J41.571E

Eigenschaften

Berechnete StruktureigenschaftenWird ergänzt

XLogP
0,5
Polarare Oberfläche (TPSA)
30 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
1
Schwere Atome
9
Formalladung
0
Komplexität
105

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP0.4
Density1.111 at 74.1 °F (NTP, 1992) - Denser than water; will sink
Flavoring AgentsEU Flavoring substances
Solubilitygreater than or equal to 100 mg/mL at 66 °F (NTP, 1992)
Flash Pointgreater than 200 °F (NTP, 1992)
Boiling Point414 °F at 760 mmHg (NTP, 1992)
Vapor Pressure4.9 mmHg at 77 °F ; 6.1 mmHg at 94.1 °F (NTP, 1992)
Physical Description4-acetylpyridine is a dark amber liquid. (NTP, 1992)

Physikochemische Eigenschaften

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 63.6% (89 of 140) of all reports.

Warning

H315 (36.4%): Causes skin irritation [Warning Skin corrosion/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 140 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Methyl 4-pyridyl ketone: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelPoison
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes, mucous membranes and upper respiratory tract.
Reactive GroupAmines, Phosphines, and Pyridines
Reactivity Profile · 1 Eintrag

4-ACETYLPYRIDINE is incompatible with strong oxidizing agents and strong reducing agents. (NTP, 1992). Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationEthanone, 1-(4-pyridinyl)-: ACTIVE

Anwendungen

Verwenden4-Acetylpyridine is a acetylated pyridine used in the preparation of nitrogen containing bicyclic heterocycles and other organic compounds. 4-Acetylpyridine is also present in mainstream cigarette smo ke.

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

1-(3-AMINO-2-CHLORO-PYRIDIN-4-YL)-ETHANONEPyridin-4-ethanolETHYL 2-OXO-2-(PYRIDIN-4-YL)ACETATE5-PYRIDIN-4-YL-4H-PYRAZOLE-3-CARBOXYLIC ACID4-(Bromoacetyl)pyridine hydrobromidePYRIDINE-4-ACETIC ACID3PO1-(3-AMINO-PYRIDIN-4-YL)-ETHANONE1-PYRIDIN-4-YL-ETHYLAMINE4',4''''-(1,4-PHENYLENE)BIS(2,2':6',2''-TERPYRIDINE)Ethyl-3-(4-pyridyl)-3-oxopropionat2-methyl-4-(pyridin-4-yl)pyrimidine

Zugehörige Reaktionen

188
Reaktionsaufzeichnung erstellen
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HRID 2153als Eduktuspto-grants-1998_03
Reaktionsgleichung von HRID 4344
HRID 4344als Eduktuspto-grants-1988_02
Reaktionsgleichung von HRID 11447
HRID 11447als Eduktuspto-grants-2006_08
Reaktionsgleichung von HRID 18390
HRID 18390als Eduktuspto-grants-2010_06
Reaktionsgleichung von HRID 92727
HRID 92727als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 99854
HRID 99854als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 108087
HRID 108087als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 130682
HRID 130682als Eduktuspto-grants-2008_06
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Schmelzpunkt
13 · 13-16 °C(lit.)
Siedepunkt
212 °C · 212 °C(lit.)
Dichte
1.095 g/mL · 1.095 g/mL at 25 °C(lit.)
Brechungsindex
20 · n20/D 1.529(lit.)
Flammpunkt
230 °F · >230 °F
storage temp.
Inert atmosphere,Room Temperature
Löslichkeit
Chloroform, Ethyl Acetate
pka
1 · pK1: 3.505(+1) (25°C)
Aggregatzustand
Liquid
Wichte
1.11 · 1.110 (20/4℃)
Farbe
brown-yellowish
Wasserlöslichkeit
insoluble
BRN
107629 · 107629
Henry's Law Constant
1.6 · 1.6×102 mol/(m3Pa) at 25℃, Abraham et al. (1994)
InChI
1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3
InChIKey
WMQUKDQWMMOHSA-UHFFFAOYSA-N
SMILES
CC(=O)c1ccncc1
LogP
0.48 · 0.480
CAS Datenbank
1122 · 1122-54-9(CAS DataBase Reference)
NIST chemische Informationen
1 · Ethanone, 1-(4-pyridinyl)-(1122-54-9)
EPA chemische Informationen
4 · 4-Acetylpyridine (1122-54-9)
Air and Water ReactionsSoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (36.4%)

Sicherheit und Schutzausrüstung

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 Eintrag

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 Eintrag

SMALL SPILLS AND LEAKAGE: If you should spill this chemical, use absorbent paper to pick up all liquid spill material. Seal the absorbent paper, as well as any of your clothing which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Wash any surfaces you may have contaminated with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Personal Protective Equipment (PPE)MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.

Sicherheitsdaten

F
8
wgk
3
tsca
TSCA listed
hs_code
29333999
RTECS-Nr.
OB5426000
risk_code
36/37/38-36/38-22
hazard_code
Xi,Xn
hazard_note
Irritant
safety_code
26-36-37/39
Speicherklasse
10 - Combustible liquids
Hazard Classifications
Acute Tox. 4 Oral
4-(4-PYRIDINETHIOACETYL)MORPHOLINE
2-Pyridinecarboxamide, 4-acetyl- (9CI)
ethyl 2-amino-4-(4-pyridinyl)-3-thiophenecarboxylate
6’-(pyridin-4-yl)-3,4’:2’,4’’-terpyridine
2-(4-Methylphenyl)-1-(4-pyridinyl)-ethanone
1-(4-PYRIDINYL)-1,3-BUTANEDIONE