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化工社化工社 化学情報印刷レポート · 研究参考用
HCID 6621作成日：2026年10月30日

4-クロロフェニルフェニルスルホン

4-クロロフェニルフェニルスルホン · スルフェノン · フェニル(4-クロロフェニル)スルホン · フェニル4-クロロフェニルスルホン · 1-クロロ-4-(フェニルスルホニル)ベンゼン · (4-クロロフェニル)フェニルスルホン · 4-クロロジフェニルスルホン · スルフェロン

https://huagongshe.com/ja/chemical/6621

4-クロロフェニルフェニルスルホン の分子構造式

識別子と物理属性

CAS No.80-00-2
分子式C12H9ClO2S
平均分子量252.72 g/mol
単同位体質量252.00117821 g/mol
SMILESO=S(=O)(c1ccccc1)c1ccc(Cl)cc1
InChIKeyOFCFYWOKHPOXKF-UHFFFAOYSA-N
PubChem CID6621
ChEMBLCHEMBL3188889
EC No.201-242-1
DTXSIDDTXSID9042259
現地名4-クロロフェニルフェニルスルホン

化学・物理的性質

XLogP3.1
極性表面積42.5
水素結合供与体数0
水素結合受容体数2
回転可能結合数2
重原子数16
形式電荷0
複雑度306
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
農薬Pesticides -> Organochlorine Pesticides
LogP（分配係数）log Kow = 3.25 /Estimated/
臭いSlight aromatic odor
味Tasteless
Color/FormDimorphic crystalsColorless crystalsWhite solid
溶解度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 waterアセトン: 可溶74.4 g/100ml at 20°C(lit.)
DecompositionWhen heated to decomposition it emits very toxic fumes of /hydrogen chloride and sulfur oxides/.
融点98 °C90-94 °C(lit.)
蒸気圧0.0000039 [mmHg]8.7X10-6 mm Hg at 25 °C /Estimated/
ヘンリー定数Henry's Law constant = 1.9X10-7 atm-cu/mole at 25 °C /Estimated/
Physical DescriptionColorless or white solid[HSDB] White powder[MSDSonline]
沸点389 °C / 719mmHg
密度1.3319 (estimate)
貯蔵条件-20°C Freezer, Under inert atmosphere
外観・状態個体
色ホワイトからオフホワイト
Merck14,8988
ヘンリー定数5.2×101 mol/(m3Pa) at 25℃, HSDB (2015)
安定性安定。強力な酸化剤とは相容れない。
InChI1S/C12H9ClO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H
InChIKeyOFCFYWOKHPOXKF-UHFFFAOYSA-N
SMILESClc1ccc(cc1)S(=O)(=O)c2ccccc2
CAS データベース80-00-2(CAS DataBase Reference)
NISTの化学物質情報Benzene, 1-chloro-4-(phenylsulfonyl)-(80-00-2)
EPAの化学物質情報p-Chlorophenyl phenyl sulfone (80-00-2)

化学的特性

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

安全性と法規制

GHS 分類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.
規制情報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.
有害性の概要Effects include weakness and weight loss in high-dose oral studies in dogs[RTECS] An irritant[MSDSonline]
Hazard Classes and CategoriesAcute Tox. 4 (100%)
処分方法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.
生態毒性値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
環境中動態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).

用途

使用

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

一般的な説明

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.

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.
生態毒性抜粋/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/MobilityUsing 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 SourcesSulphenone'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 BioconcentrationAn 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/SoilThe 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 DegradationThe 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 ExposureCurrent 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 SummarySulphenone'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 TreatmentBasic 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/
水環境危害等級（WGK）3
TSCA 収載状態TSCA listed
RTECS 番号WR5775000
毒性LD50 orally in mice: 2.7 g/kg (Hazleton)
税関コード2930909899
危険文句（R）20/21/22
化審法(3)-61
危険表示Xn
安全措置（S）36
危険等級Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
貯蔵分類11 - Combustible Solids
有害物質データ80-00-2(Hazardous Substances Data)