prop-1-yn-1-ylbenzene

• ChemBase编号: 149752
• 分子式: C9H8
• 平均质量: 116.15982
• 单一同位素质量: 116.06260026
• SMILES: CC#Cc1ccccc1
• Canonical SMILES: CC#Cc1ccccc1
• InChI: InChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,1H3
• InChIKey: GHUURDQYRGVEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-1-yn-1-ylbenzene
• IUPAC传统名: benzene, 1-propynyl-
• 别名: 1-苯基-1-丙炔; 1-Phenyl-1-propyne; Methyl phenyl acetylene

登记号

• CAS号: 673-32-5
• EC号: 211-607-7
• MDL号: MFCD00009272
• Beilstein号: 1071474
• PubChem SID: 162243914; 24849915
• PubChem CID: 69601

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 2.9605112
• LogD (pH = 7.4): 2.9605112
• Log P: 2.9605112
• 摩尔折射率: 36.7311 cm^3
• 极化性: 14.81511 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 0

分子性质

理化性质

• 沸点: 183-185°C; 185 °C(lit.)
• 闪点: 143.6 °F; 62 °C; 62°C(143°F)
• 密度: 0.928 g/mL at 25 °C(lit.); 0.933
• 折射率: 1.5640; n20/D 1.564(lit.)

安全信息

• 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: 26-36/37/39; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• 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: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 98%; 99%
• 线性分子式: C6H5C≡CCH3

详细说明

Sigma Aldrich - 161241

包装
5, 25 g in glass bottle

参考文献

• 2-Alkynes are metallated almost exclusively at the terminal position by t-BuLi in ether, in the presence of TMEDA. Subsequent reaction. e.g. with TMS chloride gives propargylic silanes: Synthesis, 111 (1984). Attempted lithiation with n-BuLi in THF, followed by alkylation, was found to give poor results. However, lithiation at -78^o in the presence of HgCl₂, allowed the monobenzylated product, 1,4-diphenyl-1-butyne, to be obtained in good yield: J. Org. Chem., 63, 3497 (1998).