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HCID 178946313作成日:2026年10月23日

3-Sulfolene

3-Sulfolene-D6 · MBDNRNMVTZADMQ-TZCZJOIZSA-N

https://huagongshe.com/ja/chemical/178946313

3-Sulfolene の分子構造式

識別子と物理属性

CAS No.41908-25-2
分子式C4H6O2S
平均分子量118.16 g/mol
SMILESO=S1(=O)CC=CC1
InChIKeyMBDNRNMVTZADMQ-UHFFFAOYSA-N
ChEMBLCHEMBL3182104
ChEBICHEBI:194619
EC No.201-059-7

化学・物理的性質

XLogP-0.2
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0
重原子数7
形式電荷0
複雑度156
物質分類Other Classes -> Sulfur Compounds
SpringerMaterials PropertiesCoriolis coupling
LogP(分配係数)log Kow= -1.448
密度1.3 at 59 °F (NTP, 1992) - Denser than waterwill sink
Color/FormCRYSTALS
溶解度50 to 100 mg/mL at 61 °F (NTP, 1992)SOL IN WATER, ORGANIC SOLVENTSPARTIALLY SOL IN ACETONE & TOLUENE
引火点235 °F (NTP, 1992)113 °C
沸点Decomposes (NTP, 1992)
融点147 to 149 °F (NTP, 1992)64-65.5 °C
蒸気圧0.34 [mmHg]
Physical Description3-sulfolene appears as white crystals with a pungent odor. Melting point 64-65.5 °C.Large CrystalsWhite solid with pungent odor[CAMEO] Off-white crystalline solid[Alfa Aesar MSDS]

安全性と法規制

GHS 分類DangerH318 (55.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 76 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
規制情報Thiophene, 2,5-dihydro-, 1,1-dioxide is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Thiophene, 2,5-dihydro-, 1,1-dioxide are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Thiophene, 2,5-dihydro-, 1,1-dioxide: Does not have an individual approval but may be used under an appropriate group standard
火災危険This chemical is combustible. (NTP, 1992)
健康有害性SYMPTOMS: Symptoms of exposure to this compound include headache, nausea, tiredness, gastrointestinal upset, tremors and convulsions. It is irritating to the eyes and prolonged exposure may cause skin irritation.
有害性の概要Not mutagenic to four strains of Salmonella typhimuriumNo evidence of carcinogenicity in mice or rats[HSDB] A severe eye irritant[CAMEO] Not irritating to rabbit skinIrritating to rabbit eyesNot sensitizing in guinea pig maximization test[EPA HPVIS] Causes somnolence, tremor, convulsions, and damage to esophagus and salivary glands in oral lethal-dose studies of rats and mice[RTECS] An irritantMay cause serious eye injury[Alfa Aesar MSDS]
反応性グループHydrocarbons, Aliphatic Unsaturated
Special ReportsDHEW/NCIBioassay of 3-Sulfolene for Possible Carcinogenicity (1978) Technical Rpt Series No. 102 DHEW Pub No. (NIH) 78-1352
TSCA 要件Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. Sulfolene is included on this list.Section 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, use, and exposure to EPA as cited in the preamble of the 51 FR 41329.
Reactivity Profile3-SULFOLENE is a sulfone. May be sensitive to elevated temperatures. May react with strong reducing agents to generate toxic and flammable hydrogen sulfide.
Air and Water ReactionsWater soluble.
Hazard Classes and CategoriesEye Dam. 1 (55.3%)Eye Dam. 1 (100%)
消火Fires involving this compound can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)
応急処置EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
非火災時の漏出対応SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
環境中動態TERRESTRIAL FATE: An estimated Koc value of 4(1) for 2,5-dihydrothiophene 1,1-dioxide indicates high mobility in soil(2) and leaching may occur. No data were located which suggest biodegradation is an important terrestrial fate process of 2,5-dihydrothiophene 1,1-dioxide(SRC).AQUATIC FATE: Based on an estimated Koc value of 4 and an estimated BCF value of 4.7(1), 2,5-dihydrothiophene 1,1-dioxide is not expected to adsorb to sediment or bioconcentrate in aquatic organisms. A volatilization half-life of 225 days has been estimated for a model river (one meter deep) suggesting slow volatilization from shallow rivers(1,SRC). No data were located which suggest biodegradation is an important environmental fate process of 2,5-dihydrothiophene 1,1-dioxide in aquatic systems(SRC).ATMOSPHERIC FATE: Vapor phase 2,5-dihydrothiophene 1,1-dioxide is degraded in the ambient atmosphere by reaction with photochemically formed hydroxyl radicalsthe half-life for this reaction in air can be estimated to be about 6.7 hrs(1,SRC). Vapor phase 2,5-dihydrothiophene 1,1-dioxide is also rapidly degraded by reaction with ozone in the tropospherethe half-life for this reaction in air can be estimated to be about 1.4 hrs(1,SRC).
有害作用Neurotoxin - Other CNS neurotoxin
Ongoing Test StatusThe following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical. [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=77-79-2]
Soil Adsorption/MobilityBased on an estimated log Kow of -1.448(2) the Koc for 2,5-dihydrothiophene 1,1-dioxide can be estimated to be about 4 using a recommended regression derived equation(1,SRC). This Koc value suggests that 2,5-dihydrothiophene 1,1-dioxide will have very high mobility in soil and will leach(3).
Artificial Pollution Sources2,5-Dihydrothiophene 1,1-dioxide is used as a specialty solvent in petroleum refining and during the manufacture of sulfolane which is also a solvent in petroleum refining(1)it may be released to the environment in waste streams from its production and use(SRC).
Carcinogen Classification3-SulfoleneTR-102: Bioassay of 3-Sulfolene for Possible Carcinogenicity (CASRN 77-79-2) (1978 )03/06/78No Evidence
Environmental BioconcentrationBased on an estimated log Kow of -1.448(2) the BCF for 2,5-dihydrothiophene 1,1-dioxide can be estimated to be 4.7 using a recommended regression derived equation(1,SRC). This BCF value suggests that 2,5-dihydrothiophene 1,1-dioxide would not bioconcentrate in aquatic organisms(SRC).
Volatilization from Water/SoilThe Henry's Law constant for 2,5-dihydrothiophene 1,1-dioxide can be estimated to be 4.3X10-6 atm-cu m/mole at 25 °C using a chemical structure estimation method(1). This value of Henry's Law constant suggests that 2,5-dihydrothiophene 1,1-dioxide may slowly volatilize from water(2). Based on this Henry's Law constant value, the volatilization half-life of 2,5-dihydrothiophene 1,1-dioxide from a model river 1 m deep flowing 1 m/sec with a wind velocity of 3 m/sec has been estimated to be approximately 225 days(2,SRC).
Non-Human Toxicity Excerpts3-Sulfolene was tested for mutagenicity in the Salmonella/microsome preincubation assay using a protocol approved by the National Toxicology Program. 3-Sulfolene was tested over a wide range of doses (0, 100, 333, 1000, 3333, and 10,000 ug/plate) in four Salmonella typhimurium strains (TA98, TA100, TA1535, and TA1537) in the presence and absence of Aroclor-induced rat or hamster liver S9. 3-Sulfolene was negative in these tests and the highest ineffective dose level tested in any Salmonella tester strain was 10,000 ug/plate.
Environmental Abiotic DegradationThe rate constant for the vapor-phase reaction of 2,5-dihydrothiophene 1,1-dioxide with photochemically produced hydroxyl radicals can be estimated to be 5.74X10-11 cu cm/molecule-sec at 25 °C which corresponds to an atmospheric half-life of about 6.7 hrs at an atmospheric concn of 5X10+5 hydroxyl radicals per cu cm(1). The rate constant for the vapor-phase reaction of 2,5-dihydrothiophene 1,1-dioxide with ozone in the troposphere can be estimated to be 2X10-16 cu cm/molecule-sec at 25 °C which corresponds to a half-life of about 1.4 hrs at an atmospheric concn of 7X10+11 molecules per cu cm(1-2,SRC).
Probable Routes of Human Exposure2,5-Dihydrothiophene 1,1-dioxide is used as a specialty solvent in petroleum refining and during the manufacture of sulfolane which is also a solvent in petroleum refining(1). In occupational settings, workers may be exposed to 2,5-dihydrothiophene 1,1-dioxide by inhalation of vapors and through eye and skin contact(SRC).
Environmental Fate/Exposure Summary2,5-Dihydrothiophene 1,1-dioxide may be released to the environment in waste streams from oil refineries during its production and use. If released to soil, 2,5-dihydrothiophene 1,1-dioxide is expected to leach (estimated Koc of 4). No data were located which suggest biodegradation is an important fate process of 2,5-dihydrothiophene 1,1-dioxide in soil or water. If released to water, adsorption to sediment and bioconcentration in aquatic organisms are not expected to be environmentally important removal processes of 2,5-dihydrothiophene 1,1-dioxide. A volatilization half-life of 225 days has been estimated for a model river (one meter deep). If released to the atmosphere, vapor-phase 2,5-dihydrothiophene 1,1-dioxide is expected to degrade by reaction with photochemically produced hydroxyl radicals (estimated half-life of 6.7 hrs). Vapor phase 2,5-dihydrothiophene 1,1-dioxide may also be rapidly degraded by reaction with ozone in the tropospherethe half-life for this reaction in air can be estimated to be about 1.4 hrs. In occupational settings, exposure to 2,5-dihydrothiophene 1,1-dioxide may occur through inhalation of vapors and through eye and skin contact. (SRC)