3,5-Dimethylisoxazole-4-carbonyl Chloride

HCID 2736265CAS 31301-45-8

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Grundinformationen

Standard-SMILES: Cc1noc(C)c1C(=O)Cl
InChIKey: MPYGFFPGJMGVSW-UHFFFAOYSA-N
Summenformel: C6H6ClNO2
Durchschnittliche Molmasse: 159,57 g/mol
Monoisotopische Masse: 159,0087061

Namen und Bezeichner

Bevorzugter Name: 3,5-Dimethylisoxazole-4-carbonyl Chloride
IUPAC: 3,5-dimethyl-1,2-oxazole-4-carbonyl chloride
Englischer Name: 3,5-Dimethylisoxazole-4-carbonyl chloride
Summenformel: C6H6ClNO2
Molmasse: 159.57

Namen und Synonyme

3,5-dimethylisoxazole-4-carbonyl chloride31301-45-8DTXSID00371242RefChem:271964DTXCID20322276673-076-13,5-dimethyl-1,2-oxazole-4-carbonyl chlorideMFCD00052555dimethyl-1,2-oxazole-4-carbonyl chloride4-Isoxazolecarbonyl chloride, 3,5-dimethyl-3,5-dimethylisoxasole-4-carbonyl chloride3,5-dimethylisoxazole-4-carbonylchloride

Weitere Namen anzeigen

BUTTPARK 27\08-44TIMTEC-BB SBB0054653,5-Dimethylisoxazole-4-carbonyl c3,5-Dimethylisoxazole-4-carbonylhloride5-Dimethylisoxazole-4-carbonyl chloride3,5-Dimethylisoxazole-4-carbnyl chloride

3,5-dimethyl-4-isoxazolecarbonyl chloride3,5-Dimethyl-isoxazole-4-carbonyl chlorideD4706SCHEMBL193631MPYGFFPGJMGVSW-UHFFFAOYSA-NALBB-010038BBL037778SBB005465

Datenbank-Bezeichner

CAS: 31301-45-8
PubChem CID: 2736265
DTXSID: DTXSID00371242
EC Number: 673-076-1
Nikkaji: J1.581.245A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 43,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 151

Physikochemische Eigenschaften

Siedepunkt: 90 °C · 90°C 15mm
Dichte: 1.282 · 1.282±0.06 g/cm3(Predicted)
Brechungsindex: 1.496 to · 1.4960 to 1.5000
pka: -2.98 · -2.98±0.28(Predicted)
Aggregatzustand: clear liquid
Farbe: Colorless to Light orange to Yellow
Wasserlöslichkeit: Reacts with water.
CAS Datenbank: 31301 · 31301-45-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H290 (12.5%): May be corrosive to metals [Warning Corrosive to Metals]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (12.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 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.