3-スルホレン

3-スルホレン · スルホレン · β-スルホレン · 2,5-ジヒドロチオフェン1,1-ジオキシド · 2,5-ジヒドロチオフェン-1,1-ジオキシド · ブタジエンスルホン · 3‐スルホレン · BUTADIENE SULFONE

識別子と物理属性

CAS No.	20966-34-1
分子式	C4H6O2S
平均分子量	118.16 g/mol
単同位体質量	118.00885043 g/mol
SMILES	O=S1(=O)CC=CC1
InChIKey	MBDNRNMVTZADMQ-UHFFFAOYSA-N
PubChem CID	6498
ChEMBL	CHEMBL3182104
ChEBI	CHEBI:194619
EC No.	201-059-7
DTXSID	DTXSID6021294
現地名	3-スルホレン

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 Properties	Coriolis coupling
LogP（分配係数）	log Kow= -1.448
密度	1.3 at 59 °F (NTP, 1992) - Denser than waterwill sink
Color/Form	CRYSTALS
溶解度	50 to 100 mg/mL at 61 °F (NTP, 1992)SOL IN WATER, ORGANIC SOLVENTSPARTIALLY SOL IN ACETONE & TOLUENE130g/リットル水、エタノール、ベンゼン、エーテルに可溶。
引火点	235 °F (NTP, 1992)113 °C>230 °F
沸点	Decomposes (NTP, 1992)190.71°C (rough estimate)
融点	147 to 149 °F (NTP, 1992)64-65.5 °C65-66 °C(lit.)
蒸気圧	0.34 [mmHg]
Physical Description	3-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]
屈折率	1.4765 (estimate)
貯蔵条件	Store below +30°C.
外観・状態	粉
色	黄色からオレンジ色または薄茶色
Merck	14,8956
BRN	107004
ヘンリー定数	2.3×100 mol/(m3Pa) at 25℃, HSDB (2015)
安定性	安定ですが、融点以上で分解します。可燃性。強力な酸化剤とは相容れない。
InChI	1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2
InChIKey	MBDNRNMVTZADMQ-UHFFFAOYSA-N
SMILES	O=S1(=O)CC=CC1
CAS データベース	77-79-2(CAS DataBase Reference)
EPAの化学物質情報	3-Sulfolene (77-79-2)

化学的特性

3-SULFOLENE is white crystalline solid

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 Reports	DHEW/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.

用途

使用

3-SULFOLENE was used in the isomerization of isoprene rubber. Sulfolene is also an analytical reagent used in the investigation of role of adducts in protein supercharging with sulfolane.