Imibenconazole

HCID 93483
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Basic information

CAS
86598-92-7
Standard SMILES
Clc1ccc(CSC(Cn2cncn2)=Nc2ccc(Cl)cc2Cl)cc1
InChIKey
AGKSTYPVMZODRV-UHFFFAOYSA-N
Molecular formula
C17H13Cl3N4S
Average molar mass
411.7 g/mol
Monoisotopic mass
409.992651

Names & identifiers

Preferred name
Imibenconazole
IUPAC
(4-chlorophenyl)methyl N-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanimidothioate
English name
IMIBENCONAZOLE
Molecular formula
C17H13Cl3N4S
Molecular weight
411.74

Names & synonyms

Imibenconazole86598-92-7ManageImibenconazole [ISO]HF 6305HF 8505UNII-KQY333M0BEKQY333M0BE4-Chlorobenzyl N-2,4-dichlorophenyl-2-(1H-1,2,4-triazol-1-yl)thioacetamidateIMIBENCONAZOLE [MI]HF-6305HF-8505
Show more names
hf8505hf6305imibenconazolIMIBENZONAZOLEenyl)methylesterIMIBENCONAZOLE STANDARDC14283600 Imibenconazole
1H-1,2,4-Triazole-1-ethanamidothioic acid, N-(2,4-dichlorophenyl)-, (4-chlorophenyl)methyl esterDTXSID7058204CHEBI:81767(4-chlorophenyl)methyl N-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanimidothioateN-(2,4-Dichlorophenyl)-1H-1,2,4-triazole-1-ethanimidothioic acid (4-chlorophenyl)methyl ester1,2,4-TRIAZOL-1-YL-ISOTHIOACETIC ACID 2',4'-DICHLOROANILIDE S-P-CHLOROBENZYL ETHER4-CHLOROBENZYL (EZ)-N-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YL)THIOACETAMIDATE4-chlorobenzyl N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanimidothioate

Database identifiers

CAS
86598-92-7
PubChem CID
93483
DTXSID
DTXSID7058204
ChEMBL
CHEMBL3218922
ChEBI
CHEBI:81767
UNII
KQY333M0BE
EC Number
617-888-6
Nikkaji
J632.145C

Properties

Computed structural properties

XLogP
5.8
Topological polar surface area
68.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
6
Heavy atoms
25

Experimental & physicochemical properties

Kovats Retention Index3187

Physicochemical properties

Melting point
89.5 · 89.5-90°
Boiling point
567.4 · 567.4±60.0 °C(Predicted)
Density
1.42 · 1.42±0.1 g/cm3(Predicted)
vapor pressure
8.5 x · 8.5 x l0-8 Pa (25 °C)
Flash point
4 ℃ · 4℃
storage temp.
0 · 0-6°C

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H261 (100%): In contact with water releases flammable gas [Danger Substances and mixtures which in contact with water, emit flammable gases]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]；H371 (100%): May cause damage to organs [Warning Specific target organ toxicity, single exposure]；H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]；H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P203, P231+P232, P260, P261, P264, P270, P272, P273, P280, P302+P352, P308+P316, P318, P319, P321, P333+P317, P362+P364, P370+P378, P391, P402+P404, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and Categories · 2 items

Skin Sens. 1 (100%)；Repr. 2 (100%)；STOT SE 2 (100%)；STOT RE 2 (100%)；Aquatic Acute 1 (100%)；Aquatic Chronic 1 (100%)

Acute toxicity (Oral) - Category 5；Serious eye damage/eye irritation - Category 2B；Skin sensitization - Category 1；Reproductive toxicity - Category 2；Specific target organ toxicity - Single exposure - Category 2 (nervous system)；Specific target organ toxicity - Repeated exposure - Category 2 (blood system, spleen, urinary bladder, liver)；Hazardous to the aquatic environment (Acute) - Category 1；Hazardous to the aquatic environment (Long-term) - Category 1

Safety data

wgk
2
rtecs
XZ4803030
ridadr
UN 1648 3 / PGII
Toxicity
LD50 in male, female rats, male, female mice (mg/kg): 2800, 3000, >5000, >5000 orally; in male, female rats (mg/kg): >2000, >2000 dermally; in honey bees (mg/bee): >125 orally; LC50 (48 hr) in carp: 1.02 ppm; LC50 (6 hr) in water fleas: >102 ppm (Ogawa)
risk_code
11-20/21/22-36
Signal word
Danger

Chemistry & industry

Applications · 4 items

DescriptionImibenconazole is a triazole fungicide. It has a low aqueous solubility, is slightly volatile and, based on its chemical properties, it is non-mobile and unlikely to leach to groundwater. It is not generally persistent in soil systems but may be moderately persistent in aquatic systems under certain conditions. It has a low mammalian toxicity. It shows a moderate level of toxicity to fish, daphnia and earthworms but is relatively non-toxic to honeybees, birds and algae.

UsesImibenconazole is used to control scab, powdery mildew, Alternaria leaf spot, sooty blotch, fly speck and rust on apples, scab and rust on pears, scab and powdery mildew on fruits, and anthracnose and other diseases on roses and chrysanthemums.

UsesImibenconazole can be used in biological study of effect-directed analysis of toxicants in sediment with combined passive dosing and in vivo toxicity testing.

UsesFungicide.

Upstream & downstream products

Suppliers27 total

江苏智芯廷科技有限公司18221391031 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海艾梯西生物科技有限公司18721763493
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
Additional notes · 1 item

DefinitionChEBI: A member of the class of imidothioates that is the S-4-chlorobenzyl thioester of N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanimidothioic acid. Used to control a range of fungal diseases affect ng fruit, vegetables, turf and ornamentals. It has a low mammalian toxicity and shows a moderate level of toxicity to fish, daphnia and earthworms but is relatively non-toxic to honey bees, birds and algae.

Related reactions

2 records
New reaction record

Compound notes

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