1-Brom-3,3-dimethylbutan-2-on

Bromopinacolone

HCID 21642CAS 5469-26-1

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Grundinformationen

Standard-SMILES: CC(C)(C)C(=O)CBr
InChIKey: SAIRZMWXVJEBMO-UHFFFAOYSA-N
Summenformel: C6H11BrO
Durchschnittliche Molmasse: 179,05 g/mol
Monoisotopische Masse: 177,99932707

Überblick

active-site directed covalent acetylcholinesterase inhib

Namen und Bezeichner

Bevorzugter Name: Bromopinacolone
IUPAC: 1-bromo-3,3-dimethylbutan-2-one
Lokaler Name: 1-Brom-3,3-dimethylbutan-2-on
Englischer Name: 1-Bromopinacolone
Summenformel: C6H11BrO
Molmasse: 179.05

Namen und Synonyme

1-Bromopinacolone5469-26-1Bromopinacolone1-Bromo-3,3-dimethyl-2-butanone1-BromopinacolinBromomethyl tert-butyl ketonePivaloylmethyl bromidetert-Butyl bromomethyl ketone2-BUTANONE, 1-BROMO-3,3-DIMETHYL-FU9GTL96KB1-bromo-2-pinacoloneNSC-25307

Weitere Namen anzeigen

DK8171-bromone1-BromopicoloneAKOS BBS-00003851

DTXSID50203145RefChem:75179DTXCID50125636226-794-01-Bromo-3,3-dimethylbutan-2-oneBromopinacolin1-Bromo-3,3-DiMethyl-Butan-2-Oneomega- Brompinakolin

Datenbank-Bezeichner

CAS: 5469-26-1
PubChem CID: 21642
DTXSID: DTXSID50203145
UNII: FU9GTL96KB
EC Number: 226-794-0
Nikkaji: J138.325F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 8
Formalladung: 0
Komplexität: 91,2

Physikochemische Eigenschaften

Schmelzpunkt: -10 °C · -10 °C (lit.)
Siedepunkt: 188 · 188-194 °C (lit.)
Dichte: 1.331 g/mL · 1.331 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.466(lit.)
Flammpunkt: 195 °F · 195 °F
storage temp.: -20 °C · -20°C
Löslichkeit: Chloroform, Methanol
Aggregatzustand: Liquid
Farbe: Clear pale yellow to yellow-brownish
Wasserlöslichkeit: Insoluble in water.
BRN: 506485 · 506485
InChI: InChI=1S/C6H11BrO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
InChIKey: SAIRZMWXVJEBMO-UHFFFAOYSA-N
SMILES: C(Br)C(=O)C(C)(C)C
CAS Datenbank: 5469 · 5469-26-1(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Butanone, 1-bromo-3,3-dimethyl-(5469-26-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information1-Bromo-3,3-dimethylbutan-2-butanone: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 8-10-21
wgk: 3
ridadr: 1224
hs_code: 29147000
RTECS-Nr.: EL7010000
risk_code: 36/37/38
hazard_code: Xi,F
hazard_note: Irritant/Flammable
safety_code: 26-37/39
hazard_class: 3.2
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1-Bromopinacolone is used as an iIntermediate for triazole compounds ( a five-membered ring structure compound contains three nitrogens and two carbons in the ring) which have biological activities such as antiviral, antibacterial, antifungal and antituberculous.