propane-1,3-dithiol

• ChemBase编号: 125130
• 分子式: C3H8S2
• 平均质量: 108.22562
• 单一同位素质量: 108.00674226
• SMILES: SCCCS
• Canonical SMILES: SCCCS
• InChI: InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
• InChIKey: ZJLMKPKYJBQJNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propane-1,3-dithiol
• IUPAC传统名: 1,3-propanedithiol
• 别名: 1,3-丙二硫醇; 1,3-丙基二硫醇; 1,3-二巯基丙烷; 1,3-dimercaptopropane; 1,3-Propanedithiol; 1,3-Propanedithiol; Trimethylene dimercaptan; Trimethylene mercaptan

登记号

• CAS号: 109-80-8
• EC号: 203-706-9
• MDL号: MFCD00004904
• Beilstein号: 1071197
• 默克索引号: 147801
• PubChem SID: 24887899; 162219480; 24901798; 24898586
• PubChem CID: 8013
• CHEBI ID: 44864
• CHEMBL: 1235209
• Chemspider ID: 13848090
• FEMA编号: 3588
• 维基百科标题: 1,3-Propanedithiol
• 欧洲委员会编号: 11929
• Flavis Number: 12.076

理论计算性质

• Acid pKa: 9.892577
• 质子受体: 0
• 质子供体: 2
• LogD (pH = 5.5): 1.3540031
• LogD (pH = 7.4): 1.3527241
• Log P: 1.3540194
• 摩尔折射率: 31.4762 cm^3
• 极化性: 12.368942 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: all organic solvents in solvents; slight in water; Slightly soluble in water. Miscible with alcohol, ether, chloroform, ether
• 外观: Colorless liquid
• 熔点: -79 °C(lit.); -79°C; -79°C
• 沸点: 168-170°C; 169 °C(lit.); 169°C
• 闪点: 138 °F; 141.8 °F; 61 °C; 63°C(145°F)
• 密度: 1.077; 1.078 g/cm3; 1.078 g/mL at 25 °C(lit.)
• 折射率: 1.539; 1.5400; n20/D 1.539(lit.); n20/D 1.541
• 蒸汽压: 5 mmHg ( 37.7 °C)
• 蒸汽密度: >1 (vs air)
• 感官: meaty

安全信息

• RTECS编号: TZ2585500
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN3334
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 危险公开号: 36/37/38; R36/37/38
• 安全公开号: 23-26-37-60; 26; S26
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• 主要危害: stench
• GHS危险声明: H315-H319-H335; H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-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

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥96%; ≥97.0% (GC); 97%; 99%
• 级别: Halal; Kosher; purum
• 线性分子式: HS(CH2)3SH

详细说明

Sigma Aldrich - W358800

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

Sigma Aldrich - P50609

包装
5, 25 g in glass bottle

参考文献

• Precursor of cyclic dithioacetal (1,3-dithiane) derivatives of carbonyl compounds. The protection step is catalyzed by Lewis acids, e.g. BF₃ etherate: Tetrahedron Lett., 871 (1971), TiCl₄: Tetrahedron Lett., 24, 1289 (1983), Aluminum trifluoromethanesulfonate, B20785, or Indium(III) trifluoromethanesulfonate, 40131. Diothioacetalization can be accomplished under neutral, solvent-free conditions using Lithium trifluoromethanesulfonate, 39322, as catalyst: Tetrahedron Lett., 40, 4055 (1999). For the preparation of monocyclic dithioacetals of ?-diketones at low temperature in the presence of BF₃ etherate, see: Tetrahedron, 44, 2283 (1988).
• For deprotection methods and uses of 1,3-dithianes as acyl anion equivalents, see: 1,3-Dithiane, A10505.
• Alternatively, 1,3-dithianes can be prepared by alkylation with reactive gem-dihalides under phase-transfer conditions: Liebigs Ann. Chem., 1589 (1982).