파클로부트라졸
(R*,R*)-(±)-β-[(4-클로로페닐)메틸]-α-(1,1-디메틸에틸)-1H-1,2,4-트리아졸-1-에탄올 · 파크로부트라졸 · 파클로부트라졸 · pp333 · (2S,3S)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol · BONZI(R) · duoxiaozuo · 1-tert-Butyl-2-(p-chlorobenzyl)-2-(1,2,4-triazol-1-yl)ethanol
식별자 및 물리적 특성
| CAS No. | 66346-05-2 |
|---|---|
| 분자식 | C15H20ClN3O |
| 평균 분자량 | 293.79 g/mol |
| SMILES | CC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1 |
| InChIKey | RMOGWMIKYWRTKW-KGLIPLIRSA-N |
| PubChem CID | 73671 |
| ChEMBL | CHEMBL1897373 |
| ChEBI | CHEBI:139344 |
| EC No. | 616-379-6 |
| DTXSID | DTXSID2024242 |
| 현지명 | 파클로부트라졸 |
화학 및 물리적 성질
| XLogP | 3.2 |
|---|---|
| 극성 표면적 | 50.9 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 20 |
| 형식 전하 | 0 |
| 복잡도 | 300 |
| 농약 | Pesticide -> EPA IRISPlant Growth RegulatorsActive substance -> EU Pesticides database: ApprovedPesticide (Paclobutrazol) -> USDA PDB |
| Ionization Efficiency | Positive3.792.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Collision Cross Section | 171.5 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID2024242]168.73 Ų [M+H]+ [CCS Type: TW]177.82 Ų [M+Cl]- |
| 녹는점 | 165-166°C |
| 끓는 점 | 460.9±55.0 °C(Predicted) |
| 밀도 | 1.22 |
| 저장 조건 | 0-6°C |
| 용해도 | DMF: 10 mg/ml,DMSO: 10 mg/ml,Ethanol: 10 mg/ml,Ethanol:PBS(pH 7.2) (1:1): 0.5 mg/ml |
| 물리적 상태 | Solid |
| pKa(산도 계수) | 13.92±0.20(Predicted) |
| 색상 | 흰색에서 거의 흰색 |
| Merck | 14,6984 |
| 헨리 상수 | 4.2×104 mol/(m3Pa) at 25℃, Maniere et al. (2011) |
| InChIKey | RMOGWMIKYWRTKW-KGLIPLIRSA-N |
| NIST | Paclobutrazol(76738-62-0) |
| EPA | Paclobutrazol (76738-62-0) |
안전 및 규제
| GHS 분류 | WarningH302: Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P304+P340, P305+P351+P338, P317, P318, P330, P337+P317, P391, P405, and P501 (click each P-code to see the statement)DangerH228 (50%): Flammable solid [Danger Flammable solids]P203, P210, P240, P241, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P405, and P501 (click each P-code to see the statement) |
|---|---|
| 규제 정보 | Commission Regulation (EC) No 33/2008Paclobutrazol is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)2011/55/EU, Reg. (EU) 2018/155, Reg. (EU) 2023/918, Reg. (EU) 2026/1421, Reg. (EU) No 2018/1266, Reg. (EU) No 540/2011Paclobutrazol: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - 1H-1,2,4-Triazole-1-ethanol, .beta.-[(4-chlorophenyl)methyl]-.alpha.-(1,1-dimethylethyl)-, (R*,R*)-(.+-.)-: Environment tier I assessment |
| Hazard Classes and Categories | Flam. Sol. 1 (50%)Reproductive toxicity - category 2Repr. 2 |
| 표적 장기 | Hepatic |
| EPA IRIS Information | PaclobutrazolHepatic1.3 x 10 ^-2 mg/kg-day |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| RAIS Toxicity Values | 0.3OPP0.013IRIS Current |
| EPA Human Health Benchmarks for Pesticides | Paclobutrazol0.32000Children0.11650 |
| Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 | 8.20e+021.10e+042.30e+022.00e+024.60e-011.30e-02 |
| Hazard Quotient Level 3 or Cancer Risk Level 1E-04 | 2.50e+033.20e+046.80e+022.00e+021.30e-02Volatile |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | XZ4803300 |
| 운송 번호(UN) | UN1325 4.1/PG 2 |
| 관세 코드 | 29339900 |
| 위험 문구(R) | 22-21/22-11 |
| 위험 표시 | Xn,F |
| 안전 문구(S) | 36 |
| 포장분류 | II |
| 위험 등급 | 4.1 |
| 기존화학 물질 | 2014-3-5988 |
용도
개요
Paclobutrazol (PBZ) is a triazole-containing plant growth retardant that is known to inhibit the biosynthesis of gibberellins. It also has antifungal activities. PBZ, which is transported acropetally in plants, can also suppress the synthesis of abscisic acid and induce chilling tolerance in plants. PBZ is typically used to support research on the role of gibberellins in plant biology.
용도
Paclobutrazol is a triazole fungicide used as an plant growth retardant in inhibiting gibberellin biosynthesis.