3-(2,6-Dichlorphenyl)-5-methylisoxazol-4-carbonylchlorid

3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride

HCID 78212CAS 4462-55-9

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Grundinformationen

Standard-SMILES: Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Cl
InChIKey: IZQGELJKDARDMZ-UHFFFAOYSA-N
Summenformel: C11H6Cl3NO2
Durchschnittliche Molmasse: 290,5 g/mol
Monoisotopische Masse: 288,94641147

Namen und Bezeichner

Bevorzugter Name: 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride
IUPAC: 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
Lokaler Name: 3-(2,6-Dichlorphenyl)-5-methylisoxazol-4-carbonylchlorid
Englischer Name: 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride
Summenformel: C11H6Cl3NO2
Molmasse: 290.53

Namen und Synonyme

4462-55-93-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chlorideDTXSID1057747PB71YVH5F24-Isoxazolecarbonyl chloride, 3-(2,6-dichlorophenyl)-5-methyl-EINECS 224-723-83-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid chlorideDTXCID20315363-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarbonyl chlorideRefChem:490152224-723-8Dcimc chloride

Weitere Namen anzeigen

D4776Dizole chlorideSide chain of DicloxacilinDcimc chloride, 10 mM in DMSO3-(2,6-DICHLOROPHENYL)-5-METHYLISOXAZOLEDICHLOROPHENYL-5-METHYLISOXAZOLE-4-CARBONYLCHLORIDE3-(2,6-DICHLOROPHENYL)-5-METHYL-4-CHLOROCARBONYL ISOXAZOLE3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarbonylchlorid3-(2-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride

3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonylchlorideMFCD000525563-(2,6-Dichlorophenyl)-5-methyl isoxazole-4-carbonyl chlorideC11H6Cl3NO2UNII-PB71YVH5F2orb1222253orb1303950

Datenbank-Bezeichner

CAS: 4462-55-9
PubChem CID: 78212
DTXSID: DTXSID1057747
ChEMBL: CHEMBL3183862
UNII: PB71YVH5F2
EC Number: 224-723-8
Nikkaji: J185.665K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,2
Polarare Oberfläche (TPSA): 43,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 17
Formalladung: 0
Komplexität: 292

Physikochemische Eigenschaften

Schmelzpunkt: 92 °C · 92 °C
Siedepunkt: 390.9 · 390.9±42.0 °C(Predicted)
Dichte: 1.472 · 1.472±0.06 g/cm3(Predicted)
Dampfdruck: 0 Pa · 0Pa at 25℃
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
pka: -6.62 · -6.62±0.50(Predicted)
Farbe: White to Almost white
Wasserlöslichkeit: 22.98 mg/L · 22.98mg/L at 25℃
LogP: 3.26 at · 3.26 at 25℃
CAS Datenbank: 4462 · 4462-55-9(CAS DataBase Reference)
EPA chemische Informationen: 4 · 4-Isoxazolecarbonyl chloride, 3-(2,6-dichlorophenyl)-5-methyl- (4462-55-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (56.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 23 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.