3D Mol Similar

Uniconazole

: Iupac Name：(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol; CAS No.: 83657-22-1; Molecular Weight：291.779; Modify Date.: 2022-11-25 02:17; Introduction: Uniconazole is a plant growth regulator, absorbed by the stems and roots. Uniconazole is used to reduce lodging in rice; to reduce vegetative growth and increase flowering of ornamentals; and to reduce vegetative growth and the need for pruning in trees. Uniconazole is an insecticide. View more+

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1. Names and Identifiers

: 1.1 Name; Uniconazole; 1.2 Synonyms; (1E)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-1-penten-3-ol (1E)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol (1E)-1-(4-Chlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol (e)-(+-)-ylethyl) (E)-(RS)-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)-1-penten-3-ol (E)-b-[(4-Chlorophenyl)methylene]-a-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol (ΒE)-Β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol 1H-1,2,4-Triazole-1-ethanol, Β-((4-chlorophenyl)methylene)-α-(1,1-dimethylethyl)-, (ΒE)- 1H-1,2,4-Triazole-1-ethanol, Β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (ΒE)- beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-(e)-(+-)-1h-4-triazole-1-ethanol m13144 Majic MFCD01678674 Prunit rac-(1E,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol s07 S-327 s327d s3307 s3307d SUMAGIC SUMISEVEN UNICONAZOLE, CERTIFIED REFERENCE MATERIAL UNICONAZOLE-P UNII:R4ATA06H50 xe1019; View all

1.3 CAS No.: 83657-22-1

1.4 CID: 6436604

1.5 EINECS(EC#): 617-483-4

1.6 Molecular Formula: C15H18ClN3O (isomer)

1.7 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+

1.8 InChIkey: YNWVFADWVLCOPU-MDWZMJQESA-N

1.9 Canonical Smiles: CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O

1.10 Isomers Smiles: CC(C)(C)C(/C(=C\C1=CC=C(C=C1)Cl)/N2C=NC=N2)O

2. Properties

2.1 Density: 1.18

2.1 Melting point: 153 deg C

2.1 Boiling point: 474.6 °C at 760 mmHg

2.1 Refractive index: 1.579

2.1 Flash Point: 240.8 °C

2.1 Precise Quality: 291.11400

2.1 PSA: 50.94000

2.1 logP: 3.33660

2.1 Appearance: White-light brown crystalline

2.2 Storage: 0-6°C

2.3 Chemical Properties: Off-White to Light Tan Solid

2.4 pKa: 13.07±0.20(Predicted)

2.5 Water Solubility: Solubility variable in range of organic solvents.

2.6 StorageTemp: 0-6°C

3. Use and Manufacturing

3.1 Usage: Uniconazole is a plant growth regulator, absorbed by the stems and roots. Uniconazole is used to reduce lodging in rice; to reduce vegetative growth and increase flowering of ornamentals; and to reduce vegetative growth and the need for pruning in trees. Uniconazole is an insecticide.

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xn

4.1 Signal Word: Warning

4.1 Risk Statements: 22

4.1 Safety Statements: 22

4.1 Hazard Declaration: H302

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P264, P270, P301+P312, P330, P501

4.1 WGK Germany: 3

4.1 Safety: Moderately toxic by ingestion and skin contact. When heated to decomposition it emits toxic vapors of NO_x and Cl⁻.

4.2 Specification: Uniconazole (CAS NO.83657-22-1) is also named as 5-26-01-00166 (Beilstein Handbook Reference) ; BRN 0662790 ; EPA Pesticide Chemical Code 128976 ; S 3307D ; Uniconazole-P ; XE 1019D ; XE-1019D Technical ; 1H-1,2,4-Triazole-1-ethanol, beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-, (E)-(+-)- ; 1H-1,2,4-Triazole-1-ethanol, beta-((4-
chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-, (betaE)- .

4.3 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	1790mg/kg (1790mg/kg)		Farm Chemicals Handbook. Vol. -, Pg. C317, 1991.
rat	LD50	skin	> 2gm/kg (2000mg/kg)		Farm Chemicals Handbook. Vol. -, Pg. C317, 1991.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

Mass spectrum (electron ionization)

7. Synthesis Route

83657-22-1Total: 8 Synthesis Route

75-97-8 99 Suppliers

83657-22-1 132 Suppliers

Literatures:
Bioorganic and Medicinal Chemistry Letters, , vol. 9, # 3 p. 425 - 430
Yield: null

5469-26-1 43 Suppliers

83657-22-1 132 Suppliers

Literatures:
Bioorganic and Medicinal Chemistry Letters, , vol. 9, # 3 p. 425 - 430
Yield: null

58905-32-1 9 Suppliers

83657-22-1 132 Suppliers

Literatures:
Bioorganic and Medicinal Chemistry Letters, , vol. 9, # 3 p. 425 - 430
Yield: null

View all

8. Precursor and Product

precursor:

78603-97-1

75-97-8

58905-32-1

29194-04-5

76713-89-8

103-69-5

63991-14-0

5469-26-1

69753-20-4

9. Other Information

9.0 Target: Value

9.1 ABA 8′-hydroxylase (Cell-free assay): 10 nM(Ki)

9.2 CYP735A1 (Cell-free assay): 22 μM(Ki)

9.3 Chemical Properties: Off-White to Light Tan Solid

9.4 Uses: Uniconazole is a plant growth regulator, absorbed by the stems and roots. Uniconazole is used to reduce lodging in rice; to reduce vegetative growth and increase flowering of ornamentals; and to reduc e vegetative growth and the need for pruning in trees. Uniconazole is an insecticide.

9.5 General Description: Uniconazole is a triazole compound which have plant growth regulating and fungitoxic properties. It protects plants from temperature fluctuations, drought and air pollutants.

9.6 Mesh: Chemicals that kill or inhibit the growth of fungi in agricultural applications, on wood, plastics, or other materials, in swimming pools, etc. (See all compounds classified as Fungicides, Industrial.)

9.7 Mesh Entry Terms: beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol

9.8 Use Classification: Agrochemicals -> Plant Growth Regulators

10. Computational chemical data

Molecular Weight: 291.779g/mol
Molecular Formula: C₁₅H₁₈ClN₃O
Compound Is Canonicalized: True
XLogP3-AA: 3.6
Exact Mass: 291.1138399
Monoisotopic Mass: 291.1138399
Complexity: 346
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 50.9
Heavy Atom Count: 20
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBzIAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIICAAADh6hmCY3EIYIEgCiAiRDZAASAAswh4AdyAAIAoiKPCKBmxCEcAAogAIYmAcAgAAPBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

11. Question & Answer

What is Uniconazole and its Effects on Plant Growth? Sep 13 2022
Uniconazole is a triazole plant growth retardant that has various biological effects on plants. It has the advantage of controlling excessive vertical growth, dwarfing crops, promoting normal root gro..
What is the mechanism of action of Uniconazole and its benefits? Jul 28 2021
Uniconazole, a highly active compound in the triazole class, is a white crystalline substance. Its mechanism of action involves reducing the formation of precursor materials for gibberellins, inhibiti..
What is Uniconazole and how does it benefit crops? Apr 11 2021
When it comes to growth control drugs, we often hear about multi-effect fungicides and dwarfing agents. However, many farmers have yet to come across Uniconazole. Uniconazole is a highly efficient tri..

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