Isoconazole

HCID 3760

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Basic information

CAS: 27523-40-6
Standard SMILES: Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
InChIKey: MPIPASJGOJYODL-UHFFFAOYSA-N
Molecular formula: C18H14Cl4N2O
Average molar mass: 416.135 g/mol
Monoisotopic mass: 413.98602379

Names & identifiers

Preferred name: Isoconazole
IUPAC: 1-{2-(2,4-Dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl}-1H-imidazole
English name: Isoconazole
Molecular formula: C18H14Cl4N2O
Molecular weight: 416.13

Names & synonyms

IsoconazolMiconazole Impurity DsoconazoleIsoconazole CRSEinecs 248-508-3Miconazole EP IMP DIsoconazole USP/EP/BPVitamin B6 Impurity 105Isoconazol [inn-spanish]Miconazole EP Impurity D

Database identifiers

CAS: 27523-40-6
PubChem CID: 3760
DTXSID: DTXSID7045447
ChEMBL: CHEMBL1571863
ChEBI: CHEBI:83667
UNII: GRI7WFR424
EC Number: 248-508-3
Nikkaji: J9.900G

Properties

Physicochemical properties

Boiling point: 555.1 · 555.1±50.0 °C(Predicted)
Density: 1.4 · 1.40±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Practically insoluble in water, very soluble in methanol, freely soluble in ethanol (96 per cent).
pka: 6 · 6+-.0.12(Predicted)
Major Application: pharmaceutical (small molecule)
InChI: 1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2
InChIKey: MPIPASJGOJYODL-UHFFFAOYSA-N
SMILES: Clc1c(c(ccc1)Cl)COC(C[n]3cncc3)c2c(cc(cc2)Cl)Cl
CAS DataBase Reference: 27523 · 27523-40-6
EWG's Food Scores: 1 · 1
FDA UNII: 7 WFR424 · GRI7WFR424
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 9 · GHS09
Signal word: Warning
Hazard statements: 410 · H410
Precautionary statements: 273 · P273-P391-P501
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS09
Storage Class: 11 - Combustible Solids
Hazard statements: H410
Precautionary statements: P273-P391-P501

Chemistry & industry

Applications

UsesAntibacterial; antifungal.

Upstream & downstream products

Upstream raw materials

Sodium hydride α-(Bromomethyl)-2,4-dichlorobenzenemethanol ALPHA-(CHLOROMETHYL)-2,4-DICHLOROBENZYL ALCOHOL 2-Bromo-2',4'-dichloroacetophenone 2,6-Dichlorobenzyl chloride 1-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOLE-1-YL) ETHANONE 2,2',4'-Trichloroacetophenone alpha-(2,4-Dichlorophenyl)-1H-imidazole-1-ethanol

Suppliers67 total

上海策嵘生物科技有限公司[email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

济南百隆化学有限公司[email protected] · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole is a member of the class of imidazoles that carries a 2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a dichlorobenzene, an ether and a member of imidazoles.

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