Ipconazole

HCID 86211CAS 125225-28-7
Substructure searchFind similar structures

Basic information

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

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

Database identifiers

CAS
125225-28-7
PubChem CID
86211
DTXSID
DTXSID7034674
ChEMBL
CHEMBL3185422
ChEBI
CHEBI:81770
EC Number
603-038-1
Nikkaji
J576.490D

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

Experimental & physicochemical properties

Collision Cross Section · 1 item

173.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID7034674]；173.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7034674]；179.6 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; 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)

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]；H360D: May damage the unborn child [Danger Reproductive toxicity]；H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]；H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P391, P405, and P501 (click each P-code to see the statement)

Danger

Hazard information

Regulatory Information · 4 items

Hazard Traits - Reproductive Toxicity；Authoritative List - EC Annex VI CMRs - Cat. 1B；Report - if used as a fragrance or flavor ingredient

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 · 3 items

Acute Tox. 4 (84.7%)；Acute Tox. 4 (30.1%)；Repr. 1B (55.8%)；Repr. 2 (13.7%)；STOT RE 2 (63.1%)；Aquatic Acute 1 (22.1%)；Aquatic Chronic 1 (77.9%)

Acute toxicity (Oral) - Category 4；Reproductive toxicity - Category 1B；Specific target organ toxicity - Single exposure - Category 2 (systemic)；Specific target organ toxicity - Repeated exposure - Category 1 (respiratory organs), Category 2 (eye, liver, kidney, skin)；Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 1

Repr. 1B；Acute Tox. 4；STOT RE 2；Aquatic Chronic 1

Toxicology

RAIS Toxicity Values · 4 items

0.1

OPP

0.015

OPP

EPA Human Health Benchmarks for Pesticides · 6 items

Ipoconazole

0.1

3000

Females 13-49 yrs

0.015

89

Regulatory information

Regulatory Information · 4 items

Hazard Traits - Reproductive Toxicity；Authoritative List - EC Annex VI CMRs - Cat. 1B；Report - if used as a fragrance or flavor ingredient

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

Safety data

wgk
WGK 3
hs_code
29339900
Signal word
Danger
Symbol(GHS)
GHS08,GHS07,GHS09
Storage Class
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs
Eyes,Skin,Liver

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.

Suppliers33 total

湖北万得化工有限公司15377098680 15377098680 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
上海艾梯西生物科技有限公司18721763493
Additional notes · 1 item

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
New reaction record

Linked notes

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