4-Phenyl-1,2,4-triazolidin-3,5-dion

4-Phenylurazole

HCID 85229CAS 15988-11-1

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Grundinformationen

Standard-SMILES: O=c1[nH][nH]c(=O)n1-c1ccccc1
InChIKey: GOSUFRDROXZXLN-UHFFFAOYSA-N
Summenformel: C8H7N3O2
Durchschnittliche Molmasse: 177,16 g/mol
Monoisotopische Masse: 177,05382646

Namen und Bezeichner

Bevorzugter Name: 4-Phenylurazole
IUPAC: 4-phenyl-1,2,4-triazolidine-3,5-dione
Lokaler Name: 4-Phenyl-1,2,4-triazolidin-3,5-dion
Englischer Name: 4-Phenylurazole
Summenformel: C8H7N3O2
Molmasse: 177.16

Namen und Synonyme

4-Phenylurazole15988-11-14-Phenyl-1,2,4-triazolidine-3,5-dione1,2,4-Triazolidine-3,5-dione, 4-phenyl-Bicarbamimide, N-phenyl-Urazole, 4-phenyl-9V4N9J1BIHEINECS 240-127-0NSC 93432DTXSID5065988NSC-93432GOSUFRDROXZXLN-UHFFFAOYSA-

Weitere Namen anzeigen

4-PhenylurazolAURORA KA-36474-phenyl urea yl4-Phenylurazole>4-PHENYLURAZOLE 99.0%4-Phenylurazole, 98+%Calcitriol Impurity 5

RefChem:526462DTXCID7035147240-127-0InChI=1/C8H7N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)MFCD00005226SCHEMBL447261DS-24824-phenyl-1,2,4-triazolane-3,5-dione

Datenbank-Bezeichner

CAS: 15988-11-1
PubChem CID: 85229
DTXSID: DTXSID5065988
ChEMBL: CHEMBL224287
UNII: 9V4N9J1BIH
EC Number: 240-127-0
Nikkaji: J9.129D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 61,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 220

Experimentelle und physikochemische Eigenschaften

Solubility17.2 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 207 · 207-209 °C (lit.)
Siedepunkt: 309.07 °C · 309.07°C (rough estimate)
Dichte: 1.3393 · 1.3393 (rough estimate)
Brechungsindex: 1.65 · 1.6500 (estimate)
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 5.43 · 5.43±0.30(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
BRN: 163361 · 163361
InChI: InChI=1S/C8H7N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)
InChIKey: GOSUFRDROXZXLN-UHFFFAOYSA-N
SMILES: N1C(=O)N(C2=CC=CC=C2)C(=O)N1
CAS Datenbank: 15988 · 15988-11-1(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Phenylurazole(15988-11-1)
EPA chemische Informationen: 1 · 1,2,4-Triazolidine-3,5-dione, 4-phenyl- (15988-11-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information1,2,4-Triazolidine-3,5-dione, 4-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29339990
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,2,4-Triazolidine-3,5-dione, 4-phenyl-: ACTIVE

Anwendungen · 2 Einträge

Beschreibung4-phenylurazole is a kind of laboratory chemicals used for the manufacturing of some substances. It can be used as the precursor to the Diels-Alder trapping agent, 4-phenyl-1, 2, 4-triazoline-3, 5-Dione. Its derivative, azo dyes, has wide applications in dyes industry. In the presence of phosgene, terephthaloyl chloride and epichlorohydrin, it can be polymerized to yield insoluble polymer.

VerwendenPrecursor to the Diels-Alder trapping agent, 4-phenyl-1,2,4-triazoline-3,5-dione.1,2,3