3-phenylprop-2-yn-1-ol

• ChemBase编号: 53012
• 分子式: C9H8O
• 平均质量: 132.15922
• 单一同位素质量: 132.05751488
• SMILES: C(C#Cc1ccccc1)O
• Canonical SMILES: OCC#Cc1ccccc1
• InChI: InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,8H2
• InChIKey: NITUNGCLDSFVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenylprop-2-yn-1-ol
• IUPAC传统名: 3-phenylprop-2-yn-1-ol
• 别名: 3-苯基-2-丙炔-1-醇; 3-Phenyl-2-propyn-1-ol; 3-Phenyl-2-propynol; 3-Phenyl-2-propynyl Alcohol; 3-Phenylpropargyl Alcohol; Phenylpropargyl Alcohol; 3-Phenyl-2-propyne-1-ol; (Hydroxymethyl)phenylacetylene; 1-Hydroxy-3-phenyl-2-propyne; 1-Phenyl-3-hydroxyprop-1-yne; 3-Phenylprop-2-yn-1-ol; 3-Phenyl-2-propyn-1-ol

登记号

• CAS号: 1504-58-1
• MDL号: MFCD00040914
• Beilstein号: 2040911
• PubChem SID: 162057775; 24881237
• PubChem CID: 123115

理论计算性质

• Acid pKa: 14.118257
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.6797401
• LogD (pH = 7.4): 1.67974
• Log P: 1.6797401
• 摩尔折射率: 38.5058 cm^3
• 极化性: 15.375643 Å^3
• 极化表面积: 20.23 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

• 外观: Liquid
• 沸点: 129-130 °C/10 mmHg(lit.); 129-130°C/10mm; 129-130°C/10mm
• 闪点: >110 °C; >110°C(230°F); >230 °F
• 密度: 1.06 g/mL at 25 °C(lit.); 1.078
• 折射率: 1.5867; n20/D 1.5850(lit.)

安全信息

• 保存注意事项: IRRITANT; 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: 26-36
• TSCA收录: false; 否
• 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: 95%; 96%; 97%; 98+%
• 线性分子式: C6H5C?CCH2OH

详细说明

Sigma Aldrich - 589306

包装
5, 25 g in glass bottle

Toronto Research Chemicals - P336300

An phenylacetylene derivative with inhibitory effect on nitrification in soil. It has potential bactericidal and fungicidal activity.

参考文献

• Reisch, J. et al.: Arzneim.-Forsch., 17, 816 (1967)
• El-Sayed, S.A.B.: Alex. Sci. Exchange, 24, 327 (1967)