Uniconazole

HCID 6436604CAS 83657-22-1

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Grundinformationen

Standard-SMILES: CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)n1cncn1
InChIKey: YNWVFADWVLCOPU-MDWZMJQESA-N
Summenformel: C15H18ClN3O
Durchschnittliche Molmasse: 291,77 g/mol
Monoisotopische Masse: 291,1138399

Namen und Bezeichner

Bevorzugter Name: Uniconazole
IUPAC: (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
Englischer Name: Uniconazole
Summenformel: C15H18ClN3O
Molmasse: 291.78

Namen und Synonyme

Uniconazole83657-22-1R4ATA06H501H-1,2,4-Triazole-1-ethanol, beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-, (betaE)-RefChem:901125CHEBI:380001H-1,2,4-triazole-1-ethanol, beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanolUniconazole [ISO](E)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol76714-83-5XE 1019D

Weitere Namen anzeigen

UNICONAZOLE-Ps3307(e)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-ols07S-327s327dMajicm13144prunitS-3307

S 3307DMFCD01678674BRN 0662790(1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol(E)-(RS)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-olFenpentezolSumagic

Datenbank-Bezeichner

CAS: 83657-22-1
PubChem CID: 6436604
DTXSID: DTXSID7032505
ChEMBL: CHEMBL138177
ChEBI: CHEBI:86428
UNII: R4ATA06H50
EC Number: 617-483-4
Nikkaji: J243.011H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 50,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 20
Formalladung: 0
Komplexität: 346

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index2193；2175.4

Physikochemische Eigenschaften

Schmelzpunkt: 150 · 150-160°C
Siedepunkt: 474.6 · 474.6±55.0 °C(Predicted)
Dichte: 1.18 · 1.18±0.1 g/cm3(Predicted)
storage temp.: 0 · 0-6°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 13.07 · 13.07±0.20(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
Major Application: agricultureenvironmental
InChI: InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+
InChIKey: YNWVFADWVLCOPU-JYRVWZFOSA-N
SMILES: C(/N1N=CN=C1)(\C(O)C(C)(C)C)=C\C1C=CC(=CC=1)Cl
CAS Datenbank: 83657 · 83657-22-1(CAS DataBase Reference)
NIST chemische Informationen: 1 H-1,2,4-triazole-1-ethanol, · 1H-1,2,4-triazole-1-ethanol, «beta»-((4-chlorophenyl)methylene)-«alpha»-(1,1-dimethylethyl)-,(e)-(.+/-.)-(83657-22-1)
EPA chemische Informationen: Uniconazole (83657-22-1)

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 40 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 22
hazard_code: Xn
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological ClassificationChemicals that kill or inhibit the growth of fungi in agricultural applications, on wood, plastics, or other materials, in swimming pools, etc.