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Metconazole

Metconazole structure

CAS No:
125116-23-6
Formula:
C17H22ClN3O
Chemical Name:
Metconazole
Synonyms:
Cyclopentanol,5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)-;5-[(4-Chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol;Metconazole;Caramba;Quash;Sunorg Pro;Tourney;Metlock,5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)-;Metlock;Dimetconazole;Work-up Flowable
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Metconazole is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl and geminal dimethyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal infections including alternaria, rusts, fusarium and septoria diseases. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles, a conazole fungicide and a triazole fungicide.

Metconazole Basic Attributes

Molecular Weight：

319.833

Exact Mass：

319.83

EC Number：

603-031-3

DSSTox ID：

DTXSID4034497

Characteristics

PSA：

50.9

XLogP3：

3.34150

Density：

1.24g/cm3

Melting Point：

111.5 °C

Boiling Point：

285 °C

Flash Point：

237.5ºC

Refractive Index：

1.614

Water Solubility：

4.69e-05 M

Vapor Pressure：

9.23e-08 mmHg

Collision Cross Section：

168.62 Å² [M+H]+ [CCS Type: TW]|185.36 Å² [M+Cl]-

Safety Information

Transport codes：

UN3077 9/PG 3

hazard class code：

R22

safety instructions：

S60

Marks：

Xn,N

Precautionary statement(s)：

P273-P281

Hazard Statements：

H302-H361d-H411

GHS Classification：

|Warning|H302: Harmful if swallowed [Warning Acute toxicity, oral]|P201, P202, P264, P270, P273, P281, P301+P312, P308+P313, P330, P391, P405, and P501|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P201, P202, P260, P264, P270, P273, P280, P281, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P308+P313, P310, P321, P330, P363, P391, P405, and P501|Aggregated GHS information provided by 285 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

Biological Half-Life：

1.70 Days

MeSH Entry Terms：

(1S,5R)-5-((4-chlorophenyl)methyl)-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

Metconazole Use and Manufacturing

Use Classification：

Agrochemicals -> Fungicides, Plant Growth Regulators|Fungicides|Environmental transformation -> Pesticides (parent, predecessor)

Agrochemical：

Metconazole has known environmental transformation products that include CL 382389.

Computed Properties

Molecular Weight:319.8
XLogP3:3.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:319.1451400
Monoisotopic Mass:319.1451400
Topological Polar Surface Area:50.9
Heavy Atom Count:22
Complexity:384
Undefined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Metconazole

CAS No.: 125116-23-6

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