기본 정보
- CAS
220899-03-6- 표준 SMILES
COc1cc(C)c(C(=O)c2c(OC)ccc(Br)c2C)c(OC)c1OC- InChIKey
AMSPWOYQQAWRRM-UHFFFAOYSA-N- 분자식
- C19H21BrO5
- 평균 분자량
- 409.3 g/mol
- 단동위원소 질량
- 408.05723587
개요
Metrafenone is a member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by methoxy groups at positions 2, 3, and 4 and by a methyl group at position 6, while the other is substituted at positions 2, 3, and 6 by methyl, bromine, and methoxy groups, respectively. A fungicide with protectant and curative properties, it is used for the control of powdery mildew in cereals and grape vines. It has a role as an antifungal agrochemical. It is a member of benzophenones, an aromatic ether, an organobromine compound and an aryl phenyl ketone fungicide.
이름 및 식별자
- 우선 이름
- Metrafenone
- IUPAC
- (3-bromo-6-methoxy-2-methylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
- 영어명
- Metrafenone
- 분자식
- C19H21BrO5
- 분자량
- 409.27
이름 및 동의어
Metrafenone220899-03-6(3-bromo-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methylphenyl)methanoneS04CWW41HM(3-bromo-6-methoxy-2-methylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanoneBAS 560 02FDTXSID9058020BAS 560 FCHEBI:833453'-bromo-2,3,4,6'-tetramethoxy-2',6-dimethylbenzophenoneCL-375839RefChem:158399
이름 더 보기
C15190000 MetrafenoneEmpagliflozin Impurity 209Metrafenone 10 μg/ml CyclohexaneMetrafenone 10.0 μg/ml AcetonitrileMetrafenone 10 μg/mL in AcetonitrileMetrafenone@100 μg/mL in AcetonitrileMetrafenone@1000 μg/mL in AcetonitrileL15190000ALMetrafenonE10μg/mLin Acetonitril(3-bromo-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methyl...
DTXCID8031788606-928-8Metrafenone [ISO]FlexityVivandoMETRAFENONE [MI]UNII-S04CWW41HMSCHEMBL20788
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 54 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 446
실험 및 물리화학적 성질
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Approved
Environmental transformation -> Pesticides (parent, predecessor)
Fungicides
Pesticide (Metrafenone) -> USDA PDB
Collision Cross Section
181.75 Ų [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
195.17 Ų [M+Na]+
물리화학적 성질
- 끓는 점
- 534.4 · 534.4±50.0 °C(Predicted)
- 밀도
- 1.31 · 1.310±0.06 g/cm3(Predicted)
- Henry's Law Constant
- 7.6 · 7.6×100 mol/(m3Pa) at 25℃, Maniere et al. (2011)
- 주요 응용
- 농업환경
- InChI
- 1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3
- InChIKey
- AMSPWOYQQAWRRM-UHFFFAOYSA-N
- SMILES
- COc1ccc(Br)c(C)c1C(=O)c2c(C)cc(OC)c(OC)c2OC
- LogP
- 5.19 · 5.190 (est)
- EPA
- Methanone, (3-bromo-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methylphenyl)- (220899-03-6)
안전 및 규제
GHS 분류
GHS Classification
Warning
H400 (99.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 228 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Council Directive (EEC) No 414/1991 (Repealed by Reg. EC No 1107/2009 (amended))
Metrafenone is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
07/6/EC, Reg. (EU) 2018/524, Reg. (EU) 2019/168, Reg. (EU) 2020/421, Reg. (EU) 2021/566, Reg. (EU) 2022/378, Reg. (EU) 2023/689, Reg. (EU) 2024/2390, Reg. (EU) No 487/2014, Reg. (EU) No 540/2011
Hazard Classes and CategoriesAquatic Acute 1 (99.6%)
독성 정보
RAIS Toxicity Values
0.249
OPP
EPA Human Health Benchmarks for Pesticides
Metrafenone
0.249
1470
General Population
Human Health Benchmarks for Pesticides - 2021 Update
안전 데이터
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- risk_code
- 50/53
- hazard_code
- N
- safety_code
- 60-61
화학 및 산업
용도 및 제조
Use Classification
Fungicides
Environmental transformation -> Pesticides (parent, predecessor)
응용 분야
용도Metrafenone is a fungicide used in pesticide formulations in the protection of vegetation and crops.
공급사34 곳
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
Qingdao Trust Agri Chemical Co.,Ltd+86-008615963231493 +86-008613573296305 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
上海毕楷科技有限公司18516304666
Weifang Wehibest Supply Chain Co.,Ltd+undefined13583620690 · [email protected]
成都思天德生物科技有限公司028-83243028 19136088901 · [email protected]
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