4-(Chlormethyl)-3,5-dimethylisoxazol

Isoxazole, 4-(chloromethyl)-3,5-dimethyl-

HCID 88246CAS 19788-37-5

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Grundinformationen

Standard-SMILES: Cc1noc(C)c1CCl
InChIKey: NIFAUKBQIAURIM-UHFFFAOYSA-N
Summenformel: C6H8ClNO
Durchschnittliche Molmasse: 145,59 g/mol
Monoisotopische Masse: 145,02944156

Namen und Bezeichner

Bevorzugter Name: Isoxazole, 4-(chloromethyl)-3,5-dimethyl-
IUPAC: 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole
Lokaler Name: 4-(Chlormethyl)-3,5-dimethylisoxazol
Englischer Name: 4-(Chloromethyl)-3,5-dimethylisoxazole
Summenformel: C6H8ClNO
Molmasse: 145.59

Namen und Synonyme

4-(Chloromethyl)-3,5-dimethylisoxazole19788-37-5Isoxazole, 4-(chloromethyl)-3,5-dimethyl-EINECS 243-312-4DTXSID0066531RefChem:792450DTXCID3036159243-312-44-Chloromethyl-3,5-dimethylisoxazole4-(chloromethyl)-3,5-dimethyl-1,2-oxazoleMFCD000031544-Chloromethyl-3,5-dimethyl-isoxazole

Weitere Namen anzeigen

AKOS BC-3064BUTTPARK 99\08-44IFLAB-BB F1915-0021TIMTEC-BB SBB0041073,5-Dimethyl-4-chloromethyl isoxazole4-(chloromethyl)-3,5-dimethyl-isoxazol4-(Chloromethyl)-3,5-dimethylisoxazole >4-(Chloromethyl)-3,5-dimethylisoxazole,96%

F1915-00213,5-Dimethyl-4-chloromethylisoxazole3,5-DIMETHYLISOXAZOLE-4-CARBNYL CHLORIDESCHEMBL189530SMSSF-0044199ALBB-004459chloromethyl-3,5-dimethyl-isoxazole4-chloromethyl-3,5-dimethylisoxazol

Datenbank-Bezeichner

CAS: 19788-37-5
PubChem CID: 88246
DTXSID: DTXSID0066531
EC Number: 243-312-4
Nikkaji: J101.399H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 26 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 99,1

Physikochemische Eigenschaften

Schmelzpunkt: 88 · 88-90°C
Siedepunkt: 87 · 87-88 °C/8 mmHg (lit.)
Dichte: 1.173 g/mL · 1.173 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.486(lit.)
Flammpunkt: 204 °F · 204 °F
storage temp.: 2 · 2-8°C
pka: -1.73 · -1.73±0.28(Predicted)
Aggregatzustand: clear liquid
Farbe: Light yellow to Brown
BRN: 110780 · 110780
InChI: InChI=1S/C6H8ClNO/c1-4-6(3-7)5(2)9-8-4/h3H2,1-2H3
InChIKey: NIFAUKBQIAURIM-UHFFFAOYSA-N
SMILES: O1C(C)=C(CCl)C(C)=N1
CAS Datenbank: 19788 · 19788-37-5(CAS DataBase Reference)
EPA chemische Informationen: 4 · Isoxazole, 4-(chloromethyl)-3,5-dimethyl- (19788-37-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationIsoxazole, 4-(chloromethyl)-3,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (87%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 3334
hs_code: 29349990
risk_code: 20/21/22-36/37/38-37/38-36
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationIsoxazole, 4-(chloromethyl)-3,5-dimethyl-: INACTIVE

Anwendungen

Verwenden4-Chloromethyl-3,5-dimethylisoxazole has been used in the preparation of:4(3-oxoalkyl)isoxazole(E)-3,5-dimethyl-4-(2-(thiophene-3-yl)vinyl)isoxazole