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

4-Isoxazolecarboxylic acid, 3-(2,6-dichlorophenyl)-5-methyl-

HCID 77521

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Grundinformationen

CAS: 3919-76-4
Standard-SMILES: Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O
InChIKey: WQXUUMUOERZZAE-UHFFFAOYSA-N
Summenformel: C11H7Cl2NO3
Durchschnittliche Molmasse: 272,08 g/mol
Monoisotopische Masse: 270,9802985

Namen und Bezeichner

Bevorzugter Name: 4-Isoxazolecarboxylic acid, 3-(2,6-dichlorophenyl)-5-methyl-
IUPAC: 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
Lokaler Name: 3-(2,6-Dichlorphenyl)-5-methylisoxazol-4-carboxylsure
Englischer Name: 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid
Summenformel: C11H7Cl2NO3
Molmasse: 272.08

Namen und Synonyme

3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid4-Isoxazolecarboxylic acid, 3-(2,6-dichlorophenyl)-5-methyl-GMQ99QP4XQEINECS 223-487-33-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylcarboxylic AcidDTXSID5063233DICLOXACILLIN SODIUM IMPURITY D [EP IMPURITY]DICLOXACILLIN SODIUM IMPURITY D (EP IMPURITY)RefChem:99530DTXCID9039602223-487-3

Weitere Namen anzeigen

RARECHEM AL BO 1567Dicloxacillin Impurity DDicloxacillin EP Impurity D(2S)-CIS-(+)-HYDROXY LACTUM3-(2,6-dichlorophenyl)-5-methyDicloxacillin Sodium impurity D4-Carboxy-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole6-Dichlorophenyl)-5-Methylisoxazole-4-carboxylic acidDicloxacillin Impurity 4(Dicloxacillin EP Impurity D)

3919-76-45-Methyl-3-(2',6'-dichlorophenyl)-4-isoxazolecarboxylic acidMFCD000516583-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarboxylic acidDicloxacillin Sodium EP Impurity DUNII-GMQ99QP4XQSCHEMBL316185STR04961

Datenbank-Bezeichner

CAS: 3919-76-4
PubChem CID: 77521
DTXSID: DTXSID5063233
UNII: GMQ99QP4XQ
EC Number: 223-487-3
Nikkaji: J41.157D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 17
Formalladung: 0
Komplexität: 292

Physikochemische Eigenschaften

Schmelzpunkt: 221 °C · 221 °C
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
Farbe: Pale Yellow
BRN: 806524 · 806524
InChI: InChI=1S/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)
InChIKey: WQXUUMUOERZZAE-UHFFFAOYSA-N
SMILES: O1C(C)=C(C(O)=O)C(C2=C(Cl)C=CC=C2Cl)=N1
CAS Datenbank: 3919 · 3919-76-4(CAS DataBase Reference)
EPA chemische Informationen: 4 · 4-Isoxazolecarboxylic acid, 3-(2,6-dichlorophenyl)-5-methyl- (3919-76-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory.；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.