1H-1,2,4-Triazole-1-ethanol, beta-((2,4-dichlorophenyl)methyl)-alpha-(1,1-dimethylethyl)-, (alphaS,betaS)-
Basic information
- CAS
75736-33-3- Standard SMILES
CC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1Cl)n1cncn1- InChIKey
URDNHJIVMYZFRT-UONOGXRCSA-N- Molecular formula
- C15H19Cl2N3O
- Average molar mass
- 328.2 g/mol
- Monoisotopic mass
- 327.0905176
Names & identifiers
- Preferred name
- 1H-1,2,4-Triazole-1-ethanol, beta-((2,4-dichlorophenyl)methyl)-alpha-(1,1-dimethylethyl)-, (alphaS,betaS)-
- IUPAC
- (2S,3S)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
- English name
- Diclobutrazol
- Molecular formula
- C15H19Cl2N3O
- Molecular weight
- 328.24
Names & synonyms
84709-81-9Paclobutrazol Impurity 4orb1690284orb3025679DTXSID301354293AKOS015902480HY-W019803(2S,3S)-1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol1H-1,2,4-Triazole-1-ethanol, beta-((2,4-dichlorophenyl)methyl)-alpha-(1,1-dimethylethyl)-, (alphaS,betaS)-CS-0031594T40871rel-(2S,3S)-1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol
Show more names
(2RSpp296VIGILvigilexICI 2963RS)-1-(2iclobutrazolDICLOBUTRAZOLDICHLOBUTRAZOLDiniconazole W.P.
(I+/-S,I(2)S)-I(2)-[(2,4-Dichlorophenyl)methyl]-I+/--(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 50.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 337
Experimental & physicochemical properties
Human DrugsPharmaceuticals
Physicochemical properties
- Melting point
- 147 · 147-149°
- Boiling point
- 484.3 · 484.3±55.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- Flash point
- 100 °C · >100 °C
- storage temp.
- 0 · 0-6°C
- pka
- 13.86 · 13.86±0.20(Predicted)
- form
- Solid
- color
- White to off-white
- Merck
- 13 · 13,3107
- Henry's Law Constant
- 8 · 8.0×103 mol/(m3Pa) at 25℃, MacBean (2012)
- Major Application
- agricultureenvironmental
- InChI
- 1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3
- InChIKey
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- rtecs
- XZ4804000
- ridadr
- UN 3077
- hs_code
- 29339900
- Toxicity
- LD50 in rats (mg/kg): ~4000 orally; >1000 dermally; in mallard ducks: >9000 orally (Bent, Skidmore)
- risk_code
- 36-51/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi;N,N,Xi
- safety_code
- 26-61
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H411
- Hazard Classifications
- Aquatic Chronic 2Eye Irrit. 2
- Precautionary statements
- P264-P273-P280-P305+P351+P338-P337+P313-P391
Chemistry & industry
Uses & manufacturing
Use ClassificationPharmaceuticals
Applications
DescriptionDichloburazol is a discontinued fungicide. It has a low aqueous solubility and is volatile. There are significant gaps in reported fate data. Dichlobutrazol has a low mammalian toxicity but is moderately toxic to fish. It is relatively non-toxic to honeybees.
UsesDiclobutrazol, a systemic fungicide, is highly active against rusts, powdery mildews, and other fungal phytopathogens. Diclobutrazol can be used as a pesticide to control of various crop diseases, such as powdery mildew, smut of wheat, sheath blight of rice, etc.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Diclobutrazol is a conazole fungicide and a triazole fungicide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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