2-(4-phenoxyphenyl)acetic acid

• ChemBase编号: 9443
• 分子式: C14H12O3
• 平均质量: 228.24328
• 单一同位素质量: 228.07864424
• SMILES: c1c(ccc(Oc2ccccc2)c1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-14(16)10-11-6-8-13(9-7-11)17-12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
• InChIKey: VARVNFDGRLLTCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenoxyphenyl)acetic acid
• IUPAC传统名: (4-phenoxyphenyl)acetic acid
• 别名: 2-(4-苯氧基苯基)乙酸; 4-苯氧基苯乙酸; 4-Phenoxyphenylacetic acid; 4-Phenoxybenzeneacetic Acid; (4-Phenoxyphenyl)acetic Acid; 4-(Carboxymethyl)diphenyl Ether; 4-Phenoxyphenylethanoic Acid; NSC 43857; p-Phenyloxyphenylacetic Acid; p-Phenyloxyphenylacetic Acid; 2-(4-Phenoxyphenyl)acetic acid; 4-Phenoxyphenylacetic acid

登记号

• CAS号: 6328-74-1
• MDL号: MFCD00079779
• PubChem SID: 24884709; 160972750
• PubChem CID: 239077

理论计算性质

• Acid pKa: 3.7596471
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.370104
• LogD (pH = 7.4): -0.16916896
• Log P: 3.1112814
• 摩尔折射率: 63.6064 cm^3
• 极化性: 24.843052 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 72-79 °C; 72-79°C; 79-81°C

安全信息

• 保存注意事项: Harmful; IRRITANT
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077
• 德国WGK号: 2
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-50; 36/37/38
• 安全公开号: 26-37; 60-61
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H302-H317-H318-H400; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: C6H5OC6H4CH2CO2H

详细说明

Sigma Aldrich - 665053

包装
1, 5 g in glass bottle

Toronto Research Chemicals - P318810

p-Phenyloxyphenylacetic Acid is an arylaliphatic acid used in the preperation of protential inhibitors of collagen-induced aggregation of human thrombocytes. p-Phenyloxyphenylacetic Acid is a predicted metabolite of 6-Amino-4-(4-phenoxyphenylethylamino)qu

参考文献

• Kuchar, M. et al.: Ces.-Slov. Farm., 32, 116 (1983)