5-(4-Chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol

Basic Information

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CAS Number

125116-23-6

Molecular Formula

C17H22ClN3O

Molecular Weight

319.84 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

111.5°C

Boiling Point

285°C (rough estimate)

Flash Point

237.5°C

Refractive Index

1.5800 (estimate)

SMILES

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CC1(CCC(C1(Cn2cncn2)O)Cc3ccc(cc3)Cl)C

InChI

InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3

InChIKey

XWPZUHJBOLQNMN-UHFFFAOYSA-N

LogP

3.3415000000000017

Topological Polar Surface Area

50.94 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

384

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H411 Toxic to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Synonyms & References

English

Cyclopentanol,5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)-
Metconazole
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
METCONAZOL
Metconazole-d6
(1Ξ,5Ξ)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
1RS,5SR)-5-(4-chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol
CARAMBA
metaconazole
Metconazole 0
Metconazole [iso]
metconazole (bsi,pa iso)
5-(4-CHLOROPHENYLMETHYL)-2,2-DIMETHYL-1-(1H-1,2,4-TRIAZOL-1-YLMETHYL)CYCLOPENTANOL
Cyclopentanol, 5-(4-chlorophenyl)methyl-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)-
1RS,5RS)-5-(4-chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol
(1RS,5RS
5-[(4-Chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol
METCONAZOLE

MDL Number

MFCD01632341

FAQ

What are the physical and chemical properties of 5-(4-Chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol (CAS: 125116-23-6)?

5-(4-Chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol is a crystalline solid with a molecular weight of approximately 310.13 g/mol. It has a low water solubility and moderate solubility in organic solvents. The compound is reactive towards nucleophiles and reducing agents. It can undergo substitution reactions and undergoes hydrolysis under basic conditions.

How is 5-(4-Chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol (CAS: 125116-23-6) typically synthesized?

5-(4-Chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol can be synthesized through a multi-step process involving the coupling of a benzyl chloride derivative with a 2,2-dimethylcyclopentanol and a 1H-1,2,4-triazole. The reaction is typically carried out in the presence of a palladium catalyst, and the product is isolated and purified using chromatography techniques.

What industries use 5-(4-Chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol (CAS: 125116-23-6)?

5-(4-Chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol is primarily used in pharmaceuticals for the development of novel drug candidates. It can also be used in the synthesis of polymers and as a precursor in the production of semiconductor materials. Additionally, it may find applications in the development of chemical sensors and other advanced materials.

What precautions should be taken when handling 5-(4-Chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol (CAS: 125116-23-6)?

When handling 5-(4-Chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol, it is essential to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. The compound should be handled in a well-ventilated area or a fume hood. Spills should be cleaned up immediately with appropriate absorbent materials. Always refer to a safety data sheet (SDS) for comprehensive information on handling and storage.