3-(3,5-다이클로로페닐)-5-에텐일-5-메틸-2,4-옥사졸리딘다이온

3-(3,5-다이클로로페닐)-5-에텐일-5-메틸-2,4-옥사졸리딘다이온 · 빈클로졸린 · vinclozoline · 3-(3,5-DICHLOROPHENYL)-5-METHYL-5-VINYLOXAZOLIDINE-2,4-DIONE · M2 · VORLAN · RONILAN · bas352f

https://huagongshe.com/ko/chemical/39676

3-(3,5-다이클로로페닐)-5-에텐일-5-메틸-2,4-옥사졸리딘다이온 분자 구조식

식별자 및 물리적 특성

CAS No.	50471-44-8
분자식	C12H9Cl2NO3
평균 분자량	286.11 g/mol
단동위원소 질량	284.99594851 g/mol
SMILES	C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
InChIKey	FSCWZHGZWWDELK-UHFFFAOYSA-N
PubChem CID	39676
ChEMBL	CHEMBL513221
ChEBI	CHEBI:83732
EC No.	256-599-6
DTXSID	DTXSID4022361
현지명	3-(3,5-다이클로로페닐)-5-에텐일-5-메틸-2,4-옥사졸리딘다이온

화학 및 물리적 성질

XLogP	3.1
극성 표면적	46.6
수소 결합 공여자 수	0
수소 결합 수용자 수	3
회전 가능 결합 수	2
무거운 원자 수	18
형식 전하	0
복잡도	391
SpringerMaterials Properties	Fusion temperature
농약	Pesticide -> EPA IRISFungicidesActive substance -> EU Pesticides database: Not approvedPesticides -> FungicidesEnvironmental transformation -> Pesticides (parent, predecessor)
LogP(분배 계수)	log Kow = 3.10
냄새	Slight aromatic odor
밀도	1.51 g/cu cm1.51 g/cm3
Color/Form	Colorless crystalsCrystalline solidColorless to white crystalline solid
용해도	White solid. MP 106-109 °C. Solubility in toluene 10.9acetone33.4, methanol 1.54 (mg/L, 20 °C) (technical)In water, 2.6 mg/L at 20 °CIn acetone = 435benzene = 146chloroform = 319ethyl acetate = 253 (g/kg)In methanol 1.54, acetone 33.4, ethyl acetate 23.3, n-heptane 0.45, toluene 10.9, dichloromethane 47.5 (all in g/100 mL at 20 °C).DMF: 30 mg/ml,DMSO: 30 mg/ml,Ethanol: 30 mg/ml,Ethanol:PBS(pH 7.2) (1:1): 0.5 mg/ml
Corrosivity	Corrosiveness: none
Endocrine Disruptors	Potential endocrine disrupting compound
끓는 점	BP: 131 °C at 0.05 mm Hg131℃ (0.05mmHg)
Decomposition	When heated to decomposition it emits very toxic fumes of /hydrogen chloride/ and nitrous oxides.
녹는점	108 °C108℃
증기압	1.3 x 10-4 Pa (20 °C)
굴절률	1.6100 (estimate)
인화점	2 °C
저장 조건	APPROX 4°C
용해도	3.4mg l-1(20°C)
pKa(산도 계수)	-3.43±0.40(Predicted)
Merck	13,10046
BRN	8331312
헨리 상수	5.8×102 mol/(m3Pa) at 25℃, HSDB (2015)
주요 응용	농업청소용품화장품환경음식 및 음료개인 위생 관리
InChI	1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3
InChIKey	FSCWZHGZWWDELK-UHFFFAOYSA-N
SMILES	CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C
EPA	Vinclozolin (50471-44-8)

안전 및 규제

GHS 분류	DangerH317: May cause an allergic skin reaction [Warning Sensitization, Skin]P203, P261, P272, P273, P280, P302+P352, P318, P321, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
규제 정보	Hazard Traits - CarcinogenicityDevelopmental ToxicityReproductive ToxicityRegulation (EC) No 1107/2009 (amended)Vinclozolin is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
기타 안전 정보	IMAP assessments - 2,4-Oxazolidinedione, 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-: Environment tier I assessment
운송 라벨(DOT)	Class 9
화재 위험	Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:
건강 유해성	Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:
유해성 요약	A skin sensitizerHas antiandrogenic activityA metabolite is a potential carcinogen[EPA REDs] A skin and eye irritantPossible skin sensitizer[Merck Index] A moderate skin and mild mucous membrane irritant, based on animal studies[HSDB] Causes adverse effects on testis and genital tract development after pregnant animals fed >100 mg/kg/dayNo human data[REPROTOX] May cause skin sensitization[eChemPortal: ESIS]
반응성 그룹	Amides and Imides
Special Reports	USEPA/Office of Prevention, Pesticides and Toxic SubstancesReregistration Eligibility Decision Document - Vinclozolin EPA 738-R-00-023 (October 2000). The RED summarizes the risk assessment conclusions and outlines any risk reduction measures necessary for the pesticide to continue to be registered in the USA.[Available from, as of January 31, 2017: http://www.epa.gov/pesticides/reregistration/status.htm]

용도

Vinclozolin is a non-systemic, contact fungicide that controls fruit rot, brown rot, mould and blight caused by Botrytis spp., Sclerotinia spp., Monilia spp., etc. in vines, fruits, vegetables, oilseed rape, ornamentals, hops, turf and strawberries. Vinclozolin exhibits both preventive and curative activities.

일반 설명

Colorless crystals with slight aromatic odor. Used as a fungicide.