UNICONAZOLE

Iupac Name：(E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol

Molecular Weight：291.779

Modify Date.: 2022-11-22 21:05

Introduction:

ChEBI: A (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has S configuration at the chiral centre. It is the enantiomer of (R)-uniconazole; the fungicide and p ant growth retardant uniconazole is the racemic mixture comprising (R)-uniconazole and uniconazole-P.

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1. Names and Identifiers

1.1 Name: UNICONAZOLE
1.2 Synonyms: (1E,3S)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-1-penten-3-ol (E)-(+)-(S)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-pent-1-ene-3-ol (S)-S 3307 (S)-Uniconazole (αS,βE)-β-[(4-Chlorophenyl)methylene]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol [S-(E)]-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)-, (S-(E))- 1H-1,2,4-triazole-1-ethanol, β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (alphaS,betaE)- 1H-1,2,4-Triazole-1-ethanol, β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (αS,βE)- 1H-1,2,4-Triazole-1-ethanol, β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-, [S-(E)]- 1H-1,2,4-Triazole-1-ethanol,b-[(4-chlorophenyl)methylene]-a-(1,1-dimethylethyl)-, [S-(E)]- Lomica Sumiseven P Sunny Uniconazole P Uniconazole-P

1.3 CAS No.: 83657-17-4

1.4 CID: 6436639

1.5 EINECS(EC#): 617-481-3

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+/t14-/m1/s1

1.8 InChkey: YNWVFADWVLCOPU-MAUPQMMJSA-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@@H](/C(=C\C1=CC=C(C=C1)Cl)/N2C=NC=N2)O

2. Properties

2.1 Density: 1.16

2.1 Melting point: 153 °C

2.1 Boiling point: 467.6°C at 760 mmHg

2.1 Refractive index: 1.574

2.1 Flash Point: 236.6°C

2.1 Precise Quality: 291.11400

2.1 PSA: 50.94000

2.1 logP: 3.33660

3. Use and Manufacturing

3.1 Definition: ChEBI: A (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has S configuration at the chiral centre. It is the enantiomer of (R)-uniconazole; the fungicide and pant growth retardant uniconazole is the racemic mixture comprising (R)-uniconazole and uniconazole-P. UNICONAZOLE Preparation Products And Raw materials Raw materials

3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 33 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H411 (30.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

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.

Precautionary Statement Codes
P264, P270, P273, P301+P312, P330, P391, and P501

3.3 Methods of Manufacturing: Preparation of α-(1, 2, 4-triazol-1-yl) pinacolone Dissolve 0.2 mol pinacolone in 80 mL glacial acetic acid, add 32 g of bromine dropwise, and continue the reaction for 0.5 h after dropping to obtain α-bromide Pinacolone, the yield is 67%. Then 13g of α-bromo pinacolone was added dropwise to the mixture of 5.3g 1, 2, 4-triazole and sodium ethoxide (1.9g sodium metal and 40mL absolute ethanol), reflux reaction, and after treatment, α -(1, 2, 4-triazol-1-yl) pinacolone, the yield is 76.7%. Preparation of triazolene: 0.05mol p-chlorobenzaldehyde, 0.05mol α-(1, 2, 4-triazol-1-yl) pinacolone, 50mL benzene and a certain amount of organic base are refluxed for 12h. Triazolinone was obtained after treatment with a yield of 70.3%. It is also reported that in the presence of light, heat or a catalyst, triazolone is isomerized, and the isomerization of triazolone can convert the Z configuration to the E configuration. Synthesis of Uniconazole Dissolve the above-mentioned product in 50mL methanol, add 0.33g sodium borohydride in batches, reflux for 1h, distill off methanol, add 1mol/L hydrochloric acid 25mL, produce white precipitate, filter, dry, and recrystallize from absolute ethanol , Get Uniconazole, the yield is 96%.

4. Safety and Handling

4.1 Hazard Declaration: H302

4.1 Caution Statement: P264, P270, P273, P301+P312, P330, P391, P501

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. 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: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBzIAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIICAAADh6hmCY3EIYIEgCiAiRDZAASAAswh4AdyAAIAoiKPCKBmxCEcAAogAIYmAcAgAAPBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

7. Recommended Suppliers

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Nanjing Sunsure Chemical Technology Co., Ltd Audited Suppliers

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Uniconazole-p 83657-17-4 supplier

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Products:Chlorodimethylsilane;1,1,3,3-tetramethyldisiloxane
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1H-1,2,4-Triazole-1-ethanol,b-[(4-chlorophenyl)methylene]-a-(1,1-dimethylethyl)-, (aS,bE)-

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8. Realated Product Infomation

83657-22-1 Uniconazole

76714-83-5 UNICONAZOLE

83657-16-3 (R)-UNICONAZOLE

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