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Pefurazoate

Pefurazoate structure

CAS No:
101903-30-4
Formula:
C18H23N3O4
Chemical Name:
Pefurazoate
Synonyms:
Butanoic acid,2-[(2-furanylmethyl)(1H-imidazol-1-ylcarbonyl)amino]-,4-penten-1-yl ester;Butanoic acid,2-[(2-furanylmethyl)(1H-imidazol-1-ylcarbonyl)amino]-,4-pentenyl ester;UR 0003;UHF 8615;Pefurazoate;Healthied;(±)-Pefurazoate;124842-95-1;139693-79-1;1135441-22-3
Categories:
Agrochemicals > Fungicides

Description

Pent-4-en-1-yl 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoate is a carboxylic ester obtained by formal condensation of the carboxy group of 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoic acid with the hydroxy group of pent-4-en-1-ol. It is a N-acylimidazole, a member of furans, a carboxylic ester and an olefinic compound.

Pefurazoate Basic Attributes

Molecular Weight：

345.399

Exact Mass：

345.39

EC Number：

600-245-9

DSSTox ID：

DTXSID4057920

Characteristics

PSA：

77.6

XLogP3：

3.23440

Density：

d420 1.152

Melting Point：

<25 °C

Boiling Point：

480.31°C (rough estimate)

Flash Point：

229ºC

Refractive Index：

nD24.4 1.5140

Water Solubility：

0.00 M

Vapor Pressure：

0.648 x l0 -4 Pa (23 °C)

Toxicity：

LD50 in male, female rats, male, female mice (mg/kg): 981, 1051, 1299, 946 orally; in rats (mg/kg): >2000 dermally; LC50 in rats (mg/m3): >3450 by inhalation; LC50 (48 hr) in carp, rainbow trout, bluegill sunfish (ppm): 16.9, 4.0, 12.0 (Takenaka, 1990)

Safety Information

Precautionary statement(s)：

P201, P202, P260, P264, P270, P281, P301+P312, P308+P313, P309+P311, P314, P330, P405, P501

Hazard Statements：

H302

GHS Classification：

|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P201, P202, P260, P264, P270, P281, P301+P312, P308+P313, P309+P311, P314, P330, P405, and P501|Aggregated GHS information provided by 92 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Pefurazoate Use and Manufacturing

Methods of Manufacturing

Dissolve 10g (0.033mmol) N-1-(1-pent-4-enoxypropyl)-N-furfurylcarbamoyl chloride in 100mL DMF solution, add 10g (0.15mol/L) imidazole and 5g potassium carbonate After reaction at 70°C for 1h, water was added at the end of the reaction, extracted with toluene, the organic layer was concentrated, and the residue was recrystallized with toluene-n-hexane mixed solvent.

Uses

Fungicide.

Use Classification：

Agrochemicals -> Fungicides

Computed Properties

Molecular Weight:345.4
XLogP3:2.8
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:10
Exact Mass:345.16885622
Monoisotopic Mass:345.16885622
Topological Polar Surface Area:77.6
Heavy Atom Count:25
Complexity:458
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Hexane