2-(4-chlorophenyl)acetic acid

• ChemBase编号: 54399
• 分子式: C8H7ClO2
• 平均质量: 170.59298
• 单一同位素质量: 170.01345714
• SMILES: C(=O)(Cc1ccc(cc1)Cl)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: CDPKJZJVTHSESZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)acetic acid
• IUPAC传统名: 4-chlorophenylacetic acid; (4-chlorophenyl)acetic acid
• 别名: 4-氯苯乙酸; 4-氯苯基乙酸; 2-(4-chlorophenyl)acetic acid; 4-Chlorophenylacetic acid; (4-Chlorophenyl)acetic Acid; (p-Chlorophenyl)acetic Acid; 2-(4-Chlorophenyl)acetic Acid; 2-(p-Chlorophenyl)acetic Acid; 4-Chlorobenzeneacetic Acid; NSC 14285; PCPA; 4-Chlorophenylacetic acid; 4-Chlorophenylacetic acid; p-CHLOROPHENYLACETIC ACID

登记号

• CAS号: 1878-66-6
• EC号: 217-521-6
• MDL号: MFCD00004344
• Beilstein号: 1072816
• PubChem SID: 162059162; 24848401
• PubChem CID: 15880

理论计算性质

• Acid pKa: 3.7656944
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.47970393
• LogD (pH = 7.4): -1.0627629
• Log P: 2.2150388
• 摩尔折射率: 42.1704 cm^3
• 极化性: 16.421595 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

• 熔点: 102-105 °C(lit.); 102-105°C; 102-106 °C; 103-105°C; 103-107°C

安全信息

• 保存注意事项: Harmful/Irritant
• RTECS编号: AG0590000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21; 36/37/38
• 安全公开号: 26-37; 36/37
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H312-H332; H315-H319-H335
• GHS警示性声明: P280; P280G-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (T); 97%; 98%; 99%
• 级别: purum; ReagentPlus®
• 线性分子式: ClC6H4CH2CO2H

详细说明

MP Biomedicals - 02150638

Crystalline
Purity: 97%

MP Biomedicals - 05205232

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 139262

包装
10, 100, 500 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 139262.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - C375400

4-Chlorophenylacetic Acid is a chlorinated phenyl acetic acid that is an antitumor differentiation inducer and may be an effective therapeutic agent in neuroblastoma therapy. 4-Chlorophenylacetic Acid shows plant growth-regulating activity.

参考文献

• Chamberlain, V.K. et al.: Ann. Appl. Biol., 69, 65 (1971)
• Cai, G. et al.: Sheng. Wu. Xue., 15, 661 (1971)
• Pineau, T. et al.: Biochem. Pharmacol., 52, 659 (1971)
• Sidell, N. et al.: Br. J. Cancer, 412 (1971)