化工社化工社 化学情報印刷レポート · 研究参考用
イプコナゾール
イプコナゾール · イプコナゾル · イプコナゾール標準品 · 2-[(4-クロロフェニル)メチル]-5-(プロパン-2-イル)-1-[(1H-1,2,4-トリアゾール-1-イル)メチル]シクロペンタン-1-オール · 2-[(4-クロロフェニル)メチル]-5-(1-メチルエチル)-1-(1H-1,2,4-トリアゾール-1-イルメチル)シクロペンタノール · 2-(4-クロロベンジル)-5-イソプロピル-1-(1H-1,2,4-トリアゾール-1-イルメチル)-1-シクロペンタノール · テクリード · knf-317
識別子と物理属性
| CAS No. | 125225-28-7 |
|---|---|
| 分子式 | C18H24ClN3O |
| 平均分子量 | 333.9 g/mol |
| 単同位体質量 | 333.1607901 g/mol |
| SMILES | CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 |
| InChIKey | QTYCMDBMOLSEAM-UHFFFAOYSA-N |
| PubChem CID | 86211 |
| ChEMBL | CHEMBL3185422 |
| ChEBI | CHEBI:81770 |
| EC No. | 603-038-1 |
| DTXSID | DTXSID7034674 |
| 現地名 | イプコナゾール |
化学・物理的性質
| XLogP | 4.1 |
|---|---|
| 極性表面積 | 50.9 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 5 |
| 重原子数 | 23 |
| 形式電荷 | 0 |
| 複雑度 | 386 |
| Collision Cross Section | 173.8 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID7034674]Ionization: ESI+179.6 Ų [M+Na]+ [CCS Type: DT |
| 融点 | 86~92℃ |
| 沸点 | 486.0±41.0 °C(Predicted) |
| 密度 | 1.24±0.1 g/cm3(Predicted) |
| 蒸気圧 | 3.58 x l0-6 Pa (isomer pair I)6.99 x l0-6Pa (isomer pair 11) (25 °C) |
| 溶解度 | 6.93 mg l-1 (20 °C) |
| pKa（酸解離定数） | 13.76±0.60(Predicted) |
| 外観・状態 | powder |
| 色 | white to off-white |
| ヘンリー定数 | 3.9×103 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| InChI | InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 |
| InChIKey | QTYCMDBMOLSEAM-UHFFFAOYSA-N |
| SMILES | CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl |
| EPAの化学物質情報 | Ipconazole (125225-28-7) |
安全性と法規制
| GHS 分類 | DangerH302: 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) |
|---|---|
| 規制情報 | Hazard Traits - Reproductive ToxicityAuthoritative List - EC Annex VI CMRs - Cat. 1BReport - if used as a fragrance or flavor ingredientRegulation (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 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 4Reproductive toxicity - Category 1BSpecific 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 2Hazardous to the aquatic environment (Long-term) - Category 1Aquatic Chronic 1 |
| RAIS Toxicity Values | 0.1OPP0.015 |
| EPA Human Health Benchmarks for Pesticides | Ipoconazole0.13000Females 13-49 yrs |
用途
用途
イプコナゾール試験用標準品。
使用
Ipconazole 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.