thiophene-2-thiol

• ChemBase编号: 87147
• 分子式: C4H4S2
• 平均质量: 116.20456
• 单一同位素质量: 115.97544213
• SMILES: s1cccc1S
• Canonical SMILES: Sc1cccs1
• InChI: InChI=1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H
• InChIKey: SWEDAZLCYJDAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: thiophene-2-thiol
• IUPAC传统名: thiophene-2-thiol
• 别名: 2-巯基噻吩; 噻吩-2-硫醇; 2-噻吩硫醇; 2-硫醇噻吩, 含二聚物; 2-Mercaptothiophene; 2-Thiothiophene; 2-Sulphanylthiophene; Thiophene-2-thiol; Thienylmercaptan; 2-Thiophenethiol; 2-Thienyl mercaptan; Thiophene-2-thiol, contains dimer

登记号

• CAS号: 7774-74-5
• EC号: 231-881-1
• MDL号: MFCD00051666
• Beilstein号: 104650
• PubChem SID: 24901457; 162074263
• PubChem CID: 522674
• FEMA编号: 3062
• 欧洲委员会编号: 478
• Flavis Number: 15.001

理论计算性质

• Acid pKa: 5.8528934
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 1.8605711
• LogD (pH = 7.4): 0.81928843
• Log P: 2.0128908
• 摩尔折射率: 30.3335 cm^3
• 极化性: 12.033643 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 129 °C(lit.); 62-65°C/2mm; 62-65°C/12mm
• 闪点: 149 °F; 65 °C; 65.6°C
• 密度: 1.230; 1.247; 1.252 g/mL at 25 °C(lit.)
• 折射率: 1.6170; n20/D 1.62(lit.)
• 疏水性(logP): 2.281
• 感官: caramel; coffee

安全信息

• 保存注意事项: Air & Light Sensitive; Harmful/Irritant/Stench/Air Sensitive/Light Sensitive/Store under Argon/Keep Cold
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 20/22-36/37/38; 36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H332-H315-H319-H335-H227; H315-H319-H335
• GHS警示性声明: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: 95%; 97% as monomer
• 级别: Halal; Kosher
• Empirical Formula (Hill Notation): C4H4S2

详细说明

Sigma Aldrich - W306207

包装
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

参考文献

• The nature of the unusual reversible dimerization reaction which occurs on standing has been studied: J. Org. Chem., 54, 3224 (1989); Doklady Akad. Nauk., 305, 624 (1989):
  
• Reaction with 2-bromothiophene in the presence of a Cu catalyst and KOH in DMF gives 2,2'-dithienyl sulfide: Org. Synth. Coll., 6, 558 (1988); with 2-iodothiophene, the product is obtained in high yield in the absence of catalyst, base or solvent: Tetrahedron Lett., 36, 8439 (1995).
• Review of thiophenethiols: Russ. Chem. Rev., 60, 1309 (1991).