4-클로로페닐 2,4,5-트라이클로로페닐 설폰

테트라다이폰 · 4-클로로페닐2,4,5-트라이클로로페닐설폰 · Sulfone · Diphenylsulfon · TCDS · V-18 · Duphar · Mition

식별자 및 물리적 특성

CAS No.	116-29-0
분자식	C12H6Cl4O2S
평균 분자량	356 g/mol
단동위원소 질량	353.88426115 g/mol
SMILES	O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl
InChIKey	MLGCXEBRWGEOQX-UHFFFAOYSA-N
PubChem CID	8305
ChEMBL	CHEMBL437926
ChEBI	CHEBI:39330
EC No.	204-134-2
DTXSID	DTXSID7021316
현지명	4-클로로페닐 2,4,5-트라이클로로페닐 설폰

화학 및 물리적 성질

XLogP	5.1
극성 표면적	42.5
수소 결합 공여자 수	0
수소 결합 수용자 수	2
회전 가능 결합 수	2
무거운 원자 수	19
형식 전하	0
복잡도	400
SpringerMaterials Properties	Fusion temperature
농약	Acaricides, InsecticidesActive substance -> EU Pesticides database: Not approvedPesticides -> Organochlorine PesticidesPesticide (Tetradifon) -> USDA PDB
LogP(분배 계수)	log Kow= 4.61
냄새	ODORLESS
밀도	1.151 @ 20 °CRelative density (water = 1): 1.51.5630 (estimate)
Color/Form	Crystals from benzeneWhite, crystalline powder
용해도	Solubility in acetone 67.3, methanol 3.46, ethyl acetate 67.3, hexane 1.52, dichloromethane 297, xylene 105 (all in g/L, 20 °C)Soluble in aromatic hydrocarbon solvents, dioxanAT 18 °C: 0.4 G/100 G PETROLEUM ETHER7.1 G/100 G ETHYL ACETATE10.5 G/100 G METHYL ETHYL KETONEAND 1.6 G/100 G CARBON TETRACHLORIDE.In water, 7.80X10-2 mg/L @ 20 °CSol in water ... at 20 °C, 0.08 mg/l.Solubility in water at 20 °C: none
Corrosivity	NON-CORROSIVE
Endocrine Disruptors	Potential endocrine disrupting compound
Decomposition	When heated to decomposition it emits toxic fumes of /hydrogen chloride and sulfur oxides/.
녹는점	146.5 - 147.5 °CMELTING POINT: 144 °C /Technical product/148-149 °C146.5-147.5°
증기압	2.40X10-10 mm Hg at 20 °CVapor pressure, Pa at 20 °C:
끓는 점	484.0±45.0 °C(Predicted)
저장 조건	0-6°C
물리적 상태	Solid
색상	White to off-white
용해도	50ug/L(10&C)
Merck	13,9273
BRN	2292528
헨리 상수	6.9×103 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
주요 응용	농업환경
InChI	1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H
InChIKey	MLGCXEBRWGEOQX-UHFFFAOYSA-N
SMILES	Clc1ccc(cc1)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl
NIST	P-chlorophenyl, 2,4,5-trichlorophenyl sulfone(116-29-0)
EPA	Tetradifon (116-29-0)

화학적 성질

White, crystalline powder. Soluble in chloroform and aromatic hydrocarbons; insoluble in water.

안전 및 규제

GHS 분류	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 71 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)
규제 정보	Benzene, 1,2,4-trichloro-5-(4-chlorophenyl)sulfonyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
기타 안전 정보	IMAP assessments - Benzene, 1,2,4-trichloro-5-[(4-chlorophenyl)sulfonyl]-: Environment tier I assessment
화재 위험	Liquid formulations containing organic solvents may be flammable. Gives off irritating or toxic fumes (or gases) in a fire. Risk of fire and explosion if formulations contain flammable/explosive solvents.
유해성 요약	Decomposed by heat and flames forming toxic vapors including hydrogen chloride and sulfur oxidesThe substance may have effects on the kidneys and liver. [ICSC] May cause irritation[MSDSonline]
Special Reports	WHOEnviron Health Criteria 67: Tetradifon p.9 (1986)
FIFRA 요건	Tolerances are established for residues of the insecticide tetradifon (2,4,5,4'-tetrachlorodiphenyl sulfone) in or on raw agricultural commodities as follows: appleapricotcherrycitron, citruscrabapplescucumberfigfig, dried fruitgrapefruithop, driedhop, vinelemonlimemeatmelonmilknectarineorange, sweet

용도

Acaricide. Ovicide on deciduous fruits, citrus, cotton and other crops.