1,4-dithiane-2,5-diol

• ChemBase编号: 69619
• 分子式: C4H8O2S2
• 平均质量: 152.23512
• 单一同位素质量: 151.9965715
• SMILES: S1C(CSC(C1)O)O
• Canonical SMILES: OC1SCC(SC1)O
• InChI: InChI=1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2
• InChIKey: YUIOPHXTILULQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dithiane-2,5-diol
• IUPAC传统名: 1,4-dithiane-2,5-diol
• 别名: 1,4-二硫-2,5-二醇; 二噻烷; 2,5-二羟基-1,4-二噻烷; 1,4-二硫-2,5-二醇; 2,5-二羟基-1,4-二噻烷; 2,5-二羟基噻二烷; 1,4-Dithiane-2,5-diol; Dithian; 1,4-Dithiane-2,5-diol; 2,5-Dihydroxy-1,4-dithiane; Mercaptoacetaldehyde dimer; 2,5-Dihydroxy-1,4-dithiane; p-Dithiane-2,5-diol; 1,4-Dithiane-2,5-diol

登记号

• CAS号: 40018-26-6
• EC号: 254-751-6
• MDL号: MFCD00006659
• Beilstein号: 104402
• PubChem SID: 24851084; 24846832; 24901898; 162035345
• PubChem CID: 98330
• FEMA编号: 3826

理论计算性质

• Acid pKa: 13.380727
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.37719026
• LogD (pH = 7.4): -0.3771907
• Log P: -0.37719026
• 摩尔折射率: 37.0144 cm^3
• 极化性: 14.800007 Å^3
• 极化表面积: 40.46 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

• 溶解度: H2O: soluble0.39% at 20 °C
• 熔点: 130 - 132°C; 130 °C (dec.)(lit.); ca 130°C dec.
• 疏水性(logP): -0.986
• 感官: meaty; sulfurous

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN2811
• 德国WGK号: 2
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 22-41-43-52/53
• 安全公开号: 24-26-37/39-61; 26-36/37/39-61
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H317-H318; H318-H302-H317-H402-H412
• GHS警示性声明: P261-P280-P305+P351+P338-P302+P352-P321-P501A; P280-P301 + P310-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥96% (GC); ≥97%; 95%; 95+%; 96%; 97%
• 级别: NI; produced by Wacker
• Empirical Formula (Hill Notation): C4H8O2S2

详细说明

Sigma Aldrich - W382604

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in fiber drum

Sigma Aldrich - 183954

包装
50, 250 g in glass bottle

Sigma Aldrich - 10883

Other Notes
根据要求提供批量采购价
包装
100 g in poly bottle
5 kg in poly bottle

参考文献

• With aldehydes in the presence of ammonia, 2-substituted 3-thiazolines are formed which can be dehydrogenated to the corresponding thiazoles with DDQ or chloranil: Synthesis, 294 (1974).
• Conjugate addition to acrylates leads to tetrahydrothiophene and dihydrothiophene derivatives: Synth. Commun., 14, 483 (1984); J. Org. Chem., 60, 844 (1995):