(benzylsulfanyl)benzene

• ChemBase编号: 109245
• 分子式: C13H12S
• 平均质量: 200.29938
• 单一同位素质量: 200.06597138
• SMILES: C(Sc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)SCc1ccccc1
• InChI: InChI=1S/C13H12S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2
• InChIKey: LKMCJXXOBRCATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfanyl)benzene; [(phenylsulfanyl)methyl]benzene
• IUPAC传统名: benzyl phenyl sulfide; [(phenylsulfanyl)methyl]benzene
• 别名: 苄基苯硫酚; 苄基苯基硫醚; BENZYL PHENYL SULFIDE; Benzylthiobenzene; Benzyl phenyl sulfide; Benzyl(phenyl)sulfane

登记号

• CAS号: 831-91-4
• EC号: 212-612-7
• MDL号: MFCD00003066
• Beilstein号: 1909409
• PubChem SID: 24891420; 162096141
• PubChem CID: 13255

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.222158
• LogD (pH = 7.4): 4.222158
• Log P: 4.222158
• 摩尔折射率: 63.4787 cm^3
• 极化性: 24.899595 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 39-42°C; 40-44 °C(lit.)
• 沸点: 167-168°C/10mm; 197 °C/27 mmHg(lit.)
• 闪点: >110°C(230°F); 113 °C; 235.4 °F

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95+%; 98%; 99%
• 线性分子式: C6H5CH2SC6H5

详细说明

MP Biomedicals - 05210325

MP Biomedicals Rare Chemical collection

参考文献

• Has been used in a sequence for the introduction of an ortho-substituent into aromatic amines by base-induced rearrangement of an amino sulfonium salt: J. Am. Chem. Soc., 100, 7600 (1978):
  
• Lithiation of phenylthioethers, (t-BuLi/HMPA) leads exclusively to the ɑ-lithio derivatives, which react with electrophiles such as alkyl halides and carbonyl compounds: Tetrahedron Lett., 1961 (1977).