3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiol

• ChemBase编号: 96901
• 分子式: C8H5F13S
• 平均质量: 380.1695416
• 单一同位素质量: 379.99043802
• SMILES: SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H5F13S/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2
• InChIKey: GTPHVVCYEWPQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiol
• IUPAC传统名: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-thiol
• 别名: 1H,1H,2H,2H-全氟-1-辛硫醇; 1H,1H,2H,2H-全氟辛基硫醇; 3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟-1-辛硫醇; 1H,1H,2H,2H-Perfluorooctanethiol 97+%; 1H,1H,2H,2H-Perfluoro-1-octanethiol; 1H,1H,2H,2H-Perfluorooctyl mercaptan; 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanethiol

登记号

• CAS号: 34451-26-8
• MDL号: MFCD00792427
• PubChem SID: 24889420; 162083545
• PubChem CID: 2776277

理论计算性质

• Acid pKa: 10.145332
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 5.461396
• LogD (pH = 7.4): 5.4606814
• Log P: 5.4614053
• 摩尔折射率: 47.5318 cm^3
• 极化性: 18.167595 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 58°C/14mm
• 密度: 1.62

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: 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

产品相关信息

• 纯度: ≥96.5% (GC); 97%
• 线性分子式: CF3(CF2)5CH2CH2SH

详细说明

Sigma Aldrich - 90885

包装
1, 5 g in glass bottle