Isoxazole-5-carbonyl chloride

HCID 2736707CAS 62348-13-4

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Grundinformationen

Standard-SMILES: O=C(Cl)c1ccno1
InChIKey: NASLINFISOTVJJ-UHFFFAOYSA-N
Summenformel: C4H2ClNO2
Durchschnittliche Molmasse: 131,52 g/mol
Monoisotopische Masse: 130,97740598

Namen und Bezeichner

Bevorzugter Name: Isoxazole-5-carbonyl chloride
IUPAC: 1,2-oxazole-5-carbonyl chloride
Englischer Name: Isoxazole-5-carbonyl chloride
Summenformel: C4H2ClNO2
Molmasse: 131.52

Namen und Synonyme

Isoxazole-5-carbonyl chloride62348-13-4DTXSID20371542RefChem:150158DTXCID40322576627-743-9NASLINFISOTVJJ-UHFFFAOYSA-N1,2-oxazole-5-carbonyl chloride5-isoxazolecarbonyl chlorideMFCD00067868Isoxazole-5-carbonylchlorideSCHEMBL193873

Weitere Namen anzeigen

BUTTPARK 27\08-42TIMTEC-BB SBB005469ISOXAZOLE-5-CARBONYCHLORIDEIsoxazole-5-carbonychlordieIsoxazole-5-carbonylchloride,97%Isoxazole-5-carbonylchloride,techIsoxazole-5-carbonyl chloride 97%

AKOS005254597PS-108025-ISOXAZOLECARBOXYLIC ACID CHLORIDED82349J-6401535-Isoxazolecarbonylchlorideisoxazole-isoxazole-5-carboxylic acid chloride

Datenbank-Bezeichner

CAS: 62348-13-4
PubChem CID: 2736707
DTXSID: DTXSID20371542
EC Number: 627-743-9
Nikkaji: J1.386.883B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 43,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 106

Physikochemische Eigenschaften

Siedepunkt: 167 · 167-168 °C(lit.)
Dichte: 1.362 g/mL · 1.362 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.4980(lit.)
Flammpunkt: 190 °F · 190 °F
storage temp.: Inert atmosphere,Room Temperature
pka: -4.58 · -4.58±0.50(Predicted)
Aggregatzustand: liquid
Farbe: Brown
BRN: 4375023 · 4375023
InChI: 1S/C4H2ClNO2/c5-4(7)3-1-2-6-8-3/h1-2H
InChIKey: NASLINFISOTVJJ-UHFFFAOYSA-N
SMILES: ClC(=O)c1ccno1
CAS Datenbank: 62348 · 62348-13-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 2934999090
risk_code: 34
hazard_code: C
hazard_note: Harmful/Corrosive/Moisture Sensitive
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenIsoxazole-5-carbonyl chloride can undergo reaction with 1-benzhydrylpiperazine to give the corresponding 1-benzhydrylpiperazine derivative, which may be used in the treatment of cancer. It can also be used in the synthesis of N-Isoxazole-5-carbonyl-1,3-diphenyl-5-amino-1H-pyrazole, which can act like potent agent in the treatment of neurological and psychiatric illness.