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Bitertanol

Bitertanol structure

CAS No:
55179-31-2
Formula:
C20H23N3O2
Chemical Name:
Bitertanol
Synonyms:
1H-1,2,4-Triazole-1-ethanol,β-([1,1′-biphenyl]-4-yloxy)-α-(1,1-dimethylethyl)-;β-([1,1′-Biphenyl]-4-yloxy)-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol;KWG 0599;Baycor;Biloxazol;Bitertanol;Baycor 25WP;Baycor DC 300;1135441-01-8
Categories:
Agrochemicals > Fungicides

Description

White Solid

1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is a member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O-1 by a biphenyl-4-yl group. It is a member of biphenyls, an aromatic ether, a member of triazoles and a secondary alcohol.

Bitertanol Basic Attributes

Molecular Weight：

337.42

Exact Mass：

337.42

EC Number：

259-513-5

DSSTox ID：

DTXSID2037502

HScode：

2933990015

Characteristics

PSA：

60.2

XLogP3：

4.02

Appearance：

clear browm clear liquid

Density：

1.1±0.1 g/cm3

Melting Point：

127 °C

Boiling Point：

350°C

Flash Point：

100 °C

Refractive Index：

1.587

Water Solubility：

A 2.7 mg l -1 (20 °C) B 1.1 mg l -1 (20 °C)

Storage Conditions：

Keep tightly closed.

Vapor Pressure：

A 2.2 x l0 -1 0 (20 °C) B 2.5 x l0 -9 (20 °C)

Toxicity：

Oral-Rat LD50: 5000 mg/kg; Oral-Mouse LD50: 4200 mg/kg

Flammability characteristics：

Combustion produces toxic nitrogen oxide gas

Safety Information

Transport codes：

UN 2811

wgk germany：

hazard class code：

22-23

safety instructions：

RTECS Number：

XZ4803050

Marks：

Storage features：

The warehouse is ventilated, low temperature and dry; stored and transported separately from food materials

Stability/Shelf Life：

Stable at normal temperatures and pressures.

Precautionary statement(s)：

P260-P284-P310

Hazard Statements：

H302-H330

GHS Classification：

|Danger|H302 (96.32%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P272, P280, P284, P301+P312, P302+P352, P304+P340, P310, P320, P321, P330, P333+P313, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 136 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|Warning|H361: Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]|P201, P202, P281, P308+P313, P405, and P501

Toxicity

Toxicity class：

practically nontoxic

Drug Information

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.)

MeSH Entry Terms：

1-(4-biphenylyloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol

Bitertanol Use and Manufacturing

Methods of Manufacturing

Chlorination of 3, 3-dimethyl-2-butanone to produce 1-chloro-3, 3-dimethyl-2-butanone, followed by condensation with 4-phenyl-1-phenol to produce 3, 3 -Dimethyl butanone biphenyl ether, then chlorinated by trisulfuryl chloride to 1-chloro-3, 3-dimethyl butanyl biphenyl ether, and then condensed with 1H-1, 2, 4-triazole 1-[(1, 1'-biphenyl)-4-oxy]-3, 3-dimethyl-1-(1H-1, 2, 4-triazolyl-1)-2-butanone. The product can be reduced with sodium borohydride in methanol solution at room temperature for 12h, or with formic acid and triethylamine, and bistriazole alcohol can be prepared.

Uses

Agricultural fungicide.

Use Classification：

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

Agrochemical：

Bitertanol has known environmental transformation products that include 1H-1,2,4-triazol-1-ylacetic acid and 4-[2-hydroxy-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butoxy]-benzoic acid.|Bitertanol has known environmental transformation products that include 1,2,4 triazole, 1,2,4 triazole acetic-acid, 4-[2-hydroxy-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butoxyl)-benzoic acid, and Triazole alanine.

Computed Properties

Molecular Weight:337.4
XLogP3:4.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:6
Exact Mass:337.17902698
Monoisotopic Mass:337.17902698
Topological Polar Surface Area:60.2
Heavy Atom Count:25
Complexity:398
Undefined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Aluminum isopropoxide

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Bitertanol

CAS No.: 55179-31-2

Content: 99.00%

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