2-(4-sulfanylphenyl)acetic acid

• ChemBase编号: 142906
• 分子式: C8H8O2S
• 平均质量: 168.21292
• 单一同位素质量: 168.0245005
• SMILES: c1cc(ccc1CC(=O)O)S
• Canonical SMILES: OC(=O)Cc1ccc(cc1)S
• InChI: InChI=1S/C8H8O2S/c9-8(10)5-6-1-3-7(11)4-2-6/h1-4,11H,5H2,(H,9,10)
• InChIKey: ORXSLDYRYTVAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-sulfanylphenyl)acetic acid
• IUPAC传统名: (4-sulfanylphenyl)acetic acid
• 别名: 4-巯基苯基乙酸; 4-Mercaptobenzeneacetate; 4-Mercaptophenylacetic Acid; 4-Mercaptophenylacetic acid; 2-(4-sulfanylphenyl)acetic acid

登记号

• CAS号: 39161-84-7
• MDL号: MFCD00797617
• PubChem SID: 162237132; 24883931
• PubChem CID: 3390511

理论计算性质

• Acid pKa: 4.1845045
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.31276804
• LogD (pH = 7.4): -2.273469
• Log P: 1.7042013
• 摩尔折射率: 45.3754 cm^3
• 极化性: 17.56138 Å^3
• 极化表面积: 37.3 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: Dichloromethane; Ethanol; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 103 - 105°C; 105-109 °C(lit.); 105-110°C; 70-72°C
• 疏水性(logP): 1.807

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Air Sensitive
• 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; 37/38-41
• 安全公开号: 26-36/37/39; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H315-H318-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P280G-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: 95%; 97%
• 线性分子式: HSC6H4CH2CO2H

详细说明

Sigma Aldrich - 653152

包装
1, 5 g in glass bottle

Toronto Research Chemicals - M254550

A redox buffer that increases the folding rate of disulfide-containing proteins realative to traditional buffers such as glutathione and glutathione-disulfide. A useful synthetic intermediate for the preparation of novel antiinflammatory agents.

参考文献

• Gough, J.D., et al.: JACS, 124 (15)
• 3885 (2002)