2-(phenylsulfanyl)acetic acid

• ChemBase编号: 104501
• 分子式: C8H8O2S
• 平均质量: 168.21292
• 单一同位素质量: 168.0245005
• SMILES: OC(=O)CSc1ccccc1
• Canonical SMILES: OC(=O)CSc1ccccc1
• InChI: InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
• InChIKey: MOTOSAGBNXXRRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylsulfanyl)acetic acid
• IUPAC传统名: phenylthio-acetic acid
• 别名: 苯基巯基乙酸; 苯硫乙酸; 苯硫代乙酸; 苯硫基乙酸; (苯硫基)乙酸; Thiophenoxyacetic acid; PHENYLMERCAPTOACETIC ACID; (Phenylmercapto)acetic acid; S-Phenylthioglycolic acid; (Phenylthio)acetic acid

登记号

• CAS号: 103-04-8
• EC号: 203-073-9
• MDL号: MFCD00004355
• Beilstein号: 2045072
• PubChem SID: 162091646; 24900129
• PubChem CID: 59541

理论计算性质

• Acid pKa: 4.113577
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.36732042
• LogD (pH = 7.4): -1.3222429
• Log P: 1.7681124
• 摩尔折射率: 45.0491 cm^3
• 极化性: 17.569117 Å^3
• 极化表面积: 37.3 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: 60-63 °C(lit.); 61-66°C

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; 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
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 96%; 97%; 98%
• 线性分子式: C6H5SCH2COOH

详细说明

MP Biomedicals - 02156186

Purity: 98% Crystalline

MP Biomedicals - 05217405

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T33006

包装
25 g in poly bottle

参考文献

• The dilithio-derivative can be ɑ-monoalkylated in high yield, and the process repeated to give the dialkyl derivative: J. Chem. Soc., Chem. Commun., 714 (1975). Reaction of the dianion with terminal epoxides gives -hydroxy acids which can be cyclized to ɑ-phenylthio--lactones. These can desulfurized with Raney nickel: J. Am. Chem. Soc., 108, 5352 (1986), or oxidatively, leading to butenolides: Chem. Lett., 385 (1974).