2,2-Dimethylbutyrylchlorid

2,2-Dimethylbutyryl chloride

HCID 79958CAS 5856-77-9

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Grundinformationen

Standard-SMILES: CCC(C)(C)C(=O)Cl
InChIKey: LDJUYMIFFNTKOI-UHFFFAOYSA-N
Summenformel: C6H11ClO
Durchschnittliche Molmasse: 134,6 g/mol
Monoisotopische Masse: 134,04984265

Namen und Bezeichner

Bevorzugter Name: 2,2-Dimethylbutyryl chloride
IUPAC: 2,2-dimethylbutanoyl chloride
Lokaler Name: 2,2-Dimethylbutyrylchlorid
Englischer Name: 2,2-Dimethylbutyryl chloride
Summenformel: C6H11ClO
Molmasse: 134.6

Namen und Synonyme

2,2-Dimethylbutyryl chloride5856-77-92,2-dimethylbutanoyl chlorideEINECS 227-478-5DTXSID00207274EC 227-478-5RefChem:441400DTXCID00129765227-478-52,2-DimethylbutyrylchlorideButanoyl chloride, 2,2-dimethyl-MFCD03093071

Weitere Namen anzeigen

Dimethylbutyrylchloride2,2-dimethylbutyl chloride2,2 DiMethylbutiryl chloride2,2-DimethylbutyrylChloride>2,2-Dimethylbutyricacidchloride2,2-dimethylbutyryl chloride / simvastatin intermediate

2,2-dimethyl-butyryl chloride2,2-dimethyl butyryl chloride2,2-dimethylbutyric acid chloride2,2-Dimethylbutanoyl Chloride; 2,2-Dimethylbutyric Acid Chloride; 2,2-Dimethylbutyryl Chloride;XKZ78Q3WJ3SCHEMBL388297SCHEMBL15285112AKOS009158285

Datenbank-Bezeichner

CAS: 5856-77-9
PubChem CID: 79958
DTXSID: DTXSID00207274
UNII: XKZ78Q3WJ3
EC Number: 227-478-5
Nikkaji: J218.104E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 8
Formalladung: 0
Komplexität: 96,7

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesOptical coefficient

Physikochemische Eigenschaften

Schmelzpunkt: -20 °C · -20 °C
Siedepunkt: 133 °C · 133°C
Dichte: 0 · 0,98 g/cm3
Brechungsindex: 1.424 · 1.4240
Flammpunkt: 29 °C · 29°C
storage temp.: Hygroscopic, Refrigerator, under inert atmosphere
Löslichkeit: Chloroform, Ethyl Acetate
Aggregatzustand: Oil
Farbe: Clear Colorless
Wasserlöslichkeit: Reacts with water. Soluble in chloroform and ethyl acetate.
BRN: 1743935 · 1743935
InChI: InChI=1S/C6H11ClO/c1-4-6(2,3)5(7)8/h4H2,1-3H3
InChIKey: LDJUYMIFFNTKOI-UHFFFAOYSA-N
SMILES: C(Cl)(=O)C(C)(C)CC
CAS Datenbank: 5856 · 5856-77-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H226 (99.1%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P234, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P390, P403+P235, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 113 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/5419

Hazard Classes and CategoriesFlam. Liq. 3 (99.1%)

Sicherheitsdaten

wgk: WGK 3
ridadr: 2924
hs_code: 29159000
risk_code: 10-34-43
hazard_code: C
safety_code: 26-36/37/39-45-36/37-20
hazard_class: 8
packing_group: II
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Sens. 1

Chemie und Industrie

Anwendungen

Verwenden2,2-Dimethylbutyryl chloride is a reagent that is used in the synthesis of 4α,5-Dihydro Simvastatin, the drug, is sold under the trade name Zocor. Zocor is a competitive inhibitor of HMG-CoA reductase.