3-Isoxazolamine

HCID 1810216CAS 147815-03-0

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Grundinformationen

Standard-SMILES: Nc1ccon1
InChIKey: RHFWLPWDOYJEAL-UHFFFAOYSA-N
Summenformel: C3H4N2O
Durchschnittliche Molmasse: 84,08 g/mol
Monoisotopische Masse: 84,03236275

Namen und Bezeichner

Bevorzugter Name: 3-Isoxazolamine
IUPAC: 1,2-oxazol-3-amine
Englischer Name: 3-Aminoisoxazole
Summenformel: C3H4N2O
Molmasse: 84.08

Namen und Synonyme

3-Aminoisoxazole1750-42-13-IsoxazolamineDTXSID701024771RefChem:502890DTXCID9086300605-748-7Isoxazol-3-amine1,2-oxazol-3-amineaminoisoxazoleIsoxazolamineamino-isoxazole

Weitere Namen anzeigen

3-Amineisoxazoleisoxazol-3-ylamine3-Aminoisoxazole,95%3-Aminoisoxazole 95%3-IsoxazolaMine, >95%

3-Amino-1,2-oxazole3-aminoisoxazol3-isoxazolylamineMFCD00038814147815-03-01,2-oxazole-3-amineAC-025HY-W007329

Datenbank-Bezeichner

CAS: 147815-03-0、1750-42-1
PubChem CID: 1810216
DTXSID: DTXSID701024771
EC Number: 605-748-7
Nikkaji: J37.306K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 52,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 6
Formalladung: 0
Komplexität: 48,1

Physikochemische Eigenschaften

Schmelzpunkt: 148 · 148-150 °C(Solv: ethyl ether (60-29-7); ligroine (8032-32-4))
Siedepunkt: 226 · 226-228 °C(lit.)
Dichte: 1.138 g/mL · 1.138 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.511(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C(protect from light)
pka: 2.27 · 2.27±0.10(Predicted)
Aggregatzustand: Liquid
Farbe: Clear yellow
InChI: InChI=1S/C3H4N2O/c4-3-1-2-6-5-3/h1-2H,(H2,4,5)
InChIKey: RHFWLPWDOYJEAL-UHFFFAOYSA-N
SMILES: O1C=CC(N)=N1
CAS Datenbank: 1750 · 1750-42-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

CSL Reaction Information · 6 Einträge

CSL00142

3-AMINOISOXAZOLE

3-aminoisoxazole can decompose explosively.

N-O bond

S (up to 1g)

Heating the compound in the ARC led to a thermal runaway with a sudden increase in pressure. Onset temperature was 186 degrees C.

Sicherheitsdaten

wgk: 3
hs_code: 29349990
risk_code: 36/37/38-37/38-36
hazard_code: Xi
hazard_note: Irritant
safety_code: 26
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Aminoisoxazole (isoxazol-3-amine) may be used in the following studies:As a reagent in the synthesis of N-(4-(N-isoxazol-3-ylsulfamoyl)phenyl)acetamide.As a starting material in the synthesis of N-(isoxazol-3-yl)-N′-(carbomethoxy)thiourea.As a starting material in the synthesis of (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxy-iminoacetic acid, a side-chain of the fourth generation of cephem antibiotics.