Sulphenone

r242 · r-242 · r-242-b · sulfenon · Sulfenone · SULFERONE · ent17,941 · SULPHENONE

식별자 및 물리적 특성

CAS No.	80-00-2
분자식	C12H9ClO2S
평균 분자량	252.72 g/mol
단동위원소 질량	252.00117821 g/mol
SMILES	O=S(=O)(c1ccccc1)c1ccc(Cl)cc1
InChIKey	OFCFYWOKHPOXKF-UHFFFAOYSA-N
PubChem CID	6621
ChEMBL	CHEMBL3188889
EC No.	201-242-1
DTXSID	DTXSID9042259

화학 및 물리적 성질

XLogP	3.1
극성 표면적	42.5
수소 결합 공여자 수	0
수소 결합 수용자 수	2
회전 가능 결합 수	2
무거운 원자 수	16
형식 전하	0
복잡도	306
SpringerMaterials Properties	13C nuclear magnetic resonance spectrum
농약	Pesticides -> Organochlorine Pesticides
LogP(분배 계수)	log Kow = 3.25 /Estimated/
냄새	Slight aromatic odor
맛	Tasteless
Color/Form	Dimorphic crystalsColorless crystalsWhite solid
용해도	At 20 °C acetone (74.4 g/100mL), toluene (44.4 g/100mL), dioxane (65.6 g/100mL), isopropanol (21 g/100mL), hexane 0.4 g/100mL), xylene (18.2 g/100mL), carbon tetrachloride (4.9 g/100mL)slightly soluble in pet ether.Readily sol in polar and aromatic org solventsInsoluble in water아세톤: 용해성74.4 g/100ml @ 20°C(lit.)
Decomposition	When heated to decomposition it emits very toxic fumes of /hydrogen chloride and sulfur oxides/.
녹는점	98 °C90-94 °C(lit.)
증기압	0.0000039 [mmHg]8.7X10-6 mm Hg at 25 °C /Estimated/
헨리 상수	Henry's Law constant = 1.9X10-7 atm-cu/mole at 25 °C /Estimated/5.2×101 mol/(m3Pa) at 25℃, HSDB (2015)
Physical Description	Colorless or white solid[HSDB] White powder[MSDSonline]
끓는 점	389 °C / 719mmHg
밀도	1.3319 (estimate)
저장 조건	-20°C Freezer, Under inert atmosphere
물리적 상태	고체
색상	흰색에서 황백색까지
Merck	14,8988
안정성	안정적인. 강한 산화제와 호환되지 않습니다.
InChI	1S/C12H9ClO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H
InChIKey	OFCFYWOKHPOXKF-UHFFFAOYSA-N
SMILES	Clc1ccc(cc1)S(=O)(=O)c2ccccc2
NIST	Benzene, 1-chloro-4-(phenylsulfonyl)-(80-00-2)
EPA	p-Chlorophenyl phenyl sulfone (80-00-2)

화학적 성질

Sulfenone is White solid. Insoluble inwater; soluble in hexane, xylene, carbon tetrachloride, and acetone.

안전 및 규제

GHS 분류	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Benzene, 1-chloro-4-(phenylsulfonyl)-: 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.
유해성 요약	Effects include weakness and weight loss in high-dose oral studies in dogs[RTECS] An irritant[MSDSonline]
Hazard Classes and Categories	Acute Tox. 4 (100%)
처리 방법	SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air qualitypotential migration in soil or watereffects on animal, aquatic, and plant lifeand conformance with environmental and public health regulations.
생태독성 수치	LD50 House sparrows oral >100 mg/kgLD50 Redwinged blackbirds oral >100 mg/kgLC50 Fundulus similis (Longnose killifish) 7500 ug/L/24 hr6000 ug/L/48 hrstatic /Formulated product/LC50 Mugil curema (White mullet) 11900 ug/L/48 hr
환경 거동	TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 4,700(SRC), determined from a structure estimation method(2), indicates that sulphenone is expected to have slight mobility in soil(SRC). Volatilization of sulphenone from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.9X10-7 atm-cu m/mole(SRC), using a fragment constant estimation method(3). Sulphenone is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 8.7X10-6 mm Hg(SRC), determined from a fragment constant method(4). Biodegradation data were not available(SRC, 2005).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 4,700(SRC), determined from a structure estimation method(2), indicates that sulphenone is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 1.9X10-7 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 64(SRC), from an estimated log Kow of 3.2(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is moderate(SRC). Biodegradation data were not available(SRC, 2005).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), sulphenone, which has an estimated vapor pressure of 8.69X10-6 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase sulphenone is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC)the half-life for this reaction in air is estimated to be 23 days(SRC), calculated from its rate constant of 7.1X10-13 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). Particulate-phase sulphenone may be removed from the air by wet and dry deposition(SRC). Sulphenone does not absorb light at wavelengths >290(4) and therefore, is not expected to be susceptible to direct photolysis by sunlight.
생태독성 발췌	/BIRDS and MAMMALS/ The acute oral toxicity, repellency and hazard potential of sulphenone to one or more of 68 species of wild and domestic birds was determined by standardized testing procedures. Redwinged blackbirds were the most sensitive of the bird species tested.
Soil Adsorption/Mobility	Using a structure estimation method based on molecular connectivity indices(1), the Koc for sulphenone can be estimated to be 4,700(SRC). According to a classification scheme(2), this estimated Koc value suggests that sulphenone is expected to have slight mobility in soil.
Artificial Pollution Sources	Sulphenone's former production and use as an acaricide(1) and miticide(2) resulted in its direct release to the environment through various waste streams(SRC).
Environmental Bioconcentration	An estimated BCF of 64 was calculated for sulphenone(SRC), using an estimated log Kow of 3.2(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate(SRC).
Volatilization from Water/Soil	The Henry's Law constant for sulphenone is estimated as 1.9X10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that sulphenone is expected to be essentially nonvolatile from water surfaces(2). Sulphenone's Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). Sulphenone is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 8.7X10-6 mm Hg(SRC), determined from a fragment constant method(3).
Non-Human Toxicity Excerpts	/LABORATORY ANIMALS: Acute Exposure/ ...Moderately low oral toxicity to lab mammals. No skin irritation.
Environmental Abiotic Degradation	The rate constant for the vapor-phase reaction of sulphenone with photochemically-produced hydroxyl radicals has been estimated as 7.1X10-13 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 23 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). Sulphenone is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(3). Sulphenone does not absorb light at wavelengths >290(4) and therefore, is not expected to be susceptible to direct photolysis by sunlight.
Probable Routes of Human Exposure	Current occupational exposure and general population exposure should be low or non-existent since sulphenone is no longer produced or used in the US (May,2005). In the past, sulphenone was applied directly to apple and pears trees and green house plants as an acaricide and insecticide and exposure to this compound was primarily by inhalation and dermal contact. (SRC)
Environmental Fate/Exposure Summary	Sulphenone's former production and use as an acaricide and miticide resulted in its direct release to the environment through various wastes streams. If released to air, an estimated vapor pressure of 8.7X10-6 mm Hg at 25 °C indicates sulphenone will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase sulphenone will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicalsthe half-life for this reaction in air is estimated to be 23 days. Particulate-phase sulphenone will be removed from the atmosphere by wet and dry deposition. Sulphenone does not absorb light at wavelengths >290nm and therefore, is not expected to be susceptible to direct photolysis by sunlight. If released to soil, sulphenone is expected to have slight mobility based upon an estimated Koc of 4700. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 1.9X10-7 atm-cu m/mole. Sulphenone is not expected to volatilize from dry soil surfaces based upon its vapor pressure. If released into water, sulphenone is expected to adsorb to suspended solids and sediment based upon the estimated Koc. Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant. An estimated BCF of 64 suggests the potential for bioconcentration in aquatic organisms is moderate. Hydrolysis is not expected to be an important environmental fate process since this compound lacks functional groups that hydrolyze under environmental conditions. Current occupational exposure and general population exposure should be low or non-existent since sulphenone is no longer produced or used in the US(5,2005). In the past, sulphenone was applied directly to apple and pears trees and green house plants as an acaricide and insecticide and exposure to this compound was primarily by inhalation and dermal contact. (SRC)
Antidote and Emergency Treatment	Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if needed. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 ml/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool ... . Cover skin burns with dry sterile dressings after decontamination ... . /Poison A and B/Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in respiratory arrest. Positive pressure ventilation techniques with a bag valve mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start an IV with D5W /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. Consider drug therapy for pulmonary edema ... . For hypotension with signs of hypovolemia, administer fluid cautiously. Watch for signs of fluid overload ... . Treat seizures with diazepam (Valium) ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Poison A and B/
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
RTECS 번호	WR5775000
독성	LD50 orally in mice: 2.7 g/kg (Hazleton)
관세 코드	2930909899
위험 문구(R)	20/21/22
위험 표시	Xn
안전 문구(S)	36
위험 등급	Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
저장 분류	11 - Combustible Solids
유해 물질 데이터	80-00-2(Hazardous Substances Data)

용도

Sulfenone is an impurity of Dapson (D193250), an antibacterial used in the treatment of dermatitis herpetiformis.

일반 설명

4-Chlorophenyl phenyl sulfone is also referred to as sulphenone. It participates in palladium-catalyzed amidation reaction in the presence of low CO pressures and an iodide salt.