Grundinformationen
- Standard-SMILES
CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1- InChIKey
FBOUIAKEJMZPQG-AWNIVKPZSA-N- Summenformel
- C15H17Cl2N3O
- Durchschnittliche Molmasse
- 326,2 g/mol
- Monoisotopische Masse
- 325,0748676
Namen und Bezeichner
- Bevorzugter Name
- Diniconazole
- IUPAC
- (E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
- Englischer Name
- Diniconazole
- Summenformel
- C15H17Cl2N3O
- Molmasse
- 326.22
Namen und Synonyme
Diniconazole83657-24-3Ortho spotlessDTXSID2040363XE 779X82HVO1N83(E)-1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-olDTXCID0020363(e)-(rs)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1h-1,2,4-triazol-1-yl)pent-1-en-3-ol1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-ol1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-olRefChem:588668
Weitere Namen anzeigen
DINICONAZOLenazoleDINITXF 779ACIDANsumi-8ALYANSxe-779lDINIZOL
CHEBI:81913Diniconazole [ISO]70217-36-6S-3308L(E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol76714-88-0MFCD01678675Rac-diniconazole
Datenbank-Bezeichner
- CAS
70217-36-6、83657-24-3- PubChem CID
- 6436605
- DTXSID
DTXSID2040363- ChEMBL
CHEMBL135386、CHEMBL551746- ChEBI
CHEBI:83909- UNII
- X82HVO1N83
- EC Number
- 617-485-5、688-588-0
- Nikkaji
- J366.952A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,2
- Polarare Oberfläche (TPSA)
- 50,9 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 21
- Formalladung
- 0
- Komplexität
- 384
Experimentelle und physikochemische Eigenschaften
Collision Cross Section177.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID2040363]；177.1 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2040363]
Physikochemische Eigenschaften
- Schmelzpunkt
- 134 · 134~156℃
- Siedepunkt
- 501.1 · 501.1±60.0 °C(Predicted)
- Dichte
- 1.32 · 1.32
- Dampfdruck
- 2.93 x · 2.93 x l0-3 Pa (20 °C)
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- 100 · DMSO:100.0(Max Conc. mg/mL);306.54(Max Conc. mM)Water:0.67(Max Conc. mg/mL);2.05(Max Conc. mM)
- Aggregatzustand
- A solid
- Wasserlöslichkeit
- 4 mg · 4 mg l-1 (25 °C)
- pka
- 12.89 · 12.89±0.20(Predicted)
- Farbe
- White to off-white
- Henry's Law Constant
- 2.5 · 2.5×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- InChI
- 1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+
- InChIKey
- FBOUIAKEJMZPQG-AWNIVKPZSA-N
- SMILES
- OC(C(C)(C)C)/C(N1N=CC=C1)=C\C2=CC=C(Cl)C=C2Cl
- CAS Datenbank
- 83657 · 83657-24-3(CAS DataBase Reference)
- EPA chemische Informationen
- 1 H-1,2,4-Triazole-1-ethanol, · 1H-1,2,4-Triazole-1-ethanol, .beta.-[(2,4-dichlorophenyl)methylene]-.alpha.-(1,1-dimethylethyl)-, (.beta.E)- (83657-24-3)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]；H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Warning
Gefahrenhinweise
Hazard Classes and Categories
Acute Tox. 4 (100%)；Aquatic Acute 1 (100%)；Aquatic Chronic 1 (100%)
Acute Tox. 4 (100%)；Aquatic Acute 1 (100%)；Aquatic Chronic 1 (100%)
Acute toxicity - category 4；Hazardous to the aquatic environment (acute) - category 1；Hazardous to the aquatic environment (chronic) - category 1
Acute Tox. 4 *；Aquatic Acute 1；Aquatic Chronic 1
Toxikologische Informationen
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Sicherheitsdaten
- wgk
- WGK 1
- Toxizität
- LD50 in male, female rats (mg/kg): 639, 474 orally; >5000, >5000 dermally (Takano)
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
Chemie und Industrie
Verwendung und Herstellung
UsesThis is a man-made compound that is used as a pesticide.
Anwendungen
VerwendenDiniconazole is used to control leaf and ear diseases in cereals, powdery mildew in vines, rust and black spot in roses, leaf spot in peanuts, Sigatoka disease in bananas, and Uredinales in coffee. It is also used on fruit, vegetables and ornamentals.
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