Ipconazole
Basic information
- CAS
125225-28-7- Standard SMILES
CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1- InChIKey
QTYCMDBMOLSEAM-UHFFFAOYSA-N- Molecular formula
- C18H24ClN3O
- Average molar mass
- 333.9 g/mol
- Monoisotopic mass
- 333.1607901
Overview
Ipconazole is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl, 4-chlorobenzyl and isopropyl substituents at positions 1, 2 and 5 respectively. Used to control a range of seed diseases in rice, vegetables and other, mainly non-food, crops. 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 tertiary alcohol, a member of triazoles, a member of monochlorobenzenes, a conazole fungicide and a triazole fungicide.
Names & identifiers
- Preferred name
- Ipconazole
- IUPAC
- 2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
- English name
- IPCONAZOLE
- Molecular formula
- C18H24ClN3O
- Molecular weight
- 333.86
Names & synonyms
Ipconazole125225-28-7DTXSID7034674DTXCID5014674CHEBI:81770FC61260G4Q2-((4-chlorophenyl)methyl)-5-(1-methylethyl)-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol2-[(4-chlorophenyl)methyl]-5-(1-methylethyl)-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanolCyclopentanol, 2-((4-chlorophenyl)methyl)-5-(1-methylethyl)-1-(1H-1,2,4-triazol-1-ylmethyl)-RefChem:1087420603-038-1ipconazole (ISO); (1RS,2SR,5RS;1RS,2SR,5SR)-2-(4-chlorobenzyl)-5-isopropyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol
Show more names
knf-317IpcozoleIpconazole SolutionIPCONAZOLE STANDARDC14365000 Ipconazoleipconazole (bsi, pa e-iso)Ipconazole in AcetonitrileIpconazole 100 μg/ml Acetonitrile
2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-olIpconazole [ISO]RanconaUNII-FC61260G4QZr(HMDS)2Cl2Zr[N(SiMe3)2]2Cl2SCHEMBL21696orb1738353
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 50.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 386
Experimental & physicochemical properties
Pesticides
Fungicides
Active substance -> EU Pesticides database: Not approved
Pesticide (Ipconazole) -> USDA PDB
LogP4.21
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section173.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID7034674]
Physicochemical properties
- Melting point
- 86 · 86~92℃
- Boiling point
- 486 · 486.0±41.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- vapor pressure
- 3.58 x · 3.58 x l0-6 Pa (isomer pair I); 6.99 x l0-6Pa (isomer pair 11) (25 °C)
- Water Solubility
- 6.93 mg · 6.93 mg l-1 (20 °C)
- pka
- 13.76 · 13.76±0.60(Predicted)
- form
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P391, P405, and P501 (click each P-code to see the statement)
Danger
H302 (84.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P261, P264, P270, P271, P273, P280, P301+P317, P304+P340, P317, P318, P319, P330, P391, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Hazard Traits - Reproductive Toxicity
Regulation (EC) No 1107/2009 (amended)
Ipoconazole is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
Commission Regulation (EU) 2021/618, Dir 08/20/EC, Reg (EU) 2023/939, Reg. (EU) 2018/155, Reg. (EU) 2020/1295, Reg. (EU) 2020/2007, Reg. (EU) No 571/2014
Hazard Classes and Categories
Acute Tox. 4 (84.7%)
Acute toxicity (Oral) - Category 4
Repr. 1B
Toxicology
RAIS Toxicity Values
0.1
OPP
0.015
OPP
EPA Human Health Benchmarks for Pesticides
Ipoconazole
0.1
3000
Females 13-49 yrs
0.015
89
Safety data
Chemistry & industry
Applications
UsesIpconazole controls a wide range of seed diseases in rice and other crops and is particularly effective against 'Bakanae disease', Helminthosporum leaf spot and blast on rice.
UsesIpconazole is a fungicide used in pesticide compositions.
Additional notes
DefinitionChEBI: A member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl, 4-chlorobenzyl and isopropyl substituents at positions 1, 2 and 5 respectively. Used to control a range of seed diseases in rice, vegetables and other, mainly non-food, crops.
Related reactions
2 records
Compound notes
Loading…