benzene-1,4-dicarboxylic acid

• ChemBase编号: 129758
• 分子式: C8H6O4
• 平均质量: 166.13084
• 单一同位素质量: 166.02660867
• SMILES: c1cc(ccc1C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
• InChIKey: KKEYFWRCBNTPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzene-1,4-dicarboxylic acid
• IUPAC传统名: terephthalic acid
• 别名: 1,4-苯二甲酸; 对苯二甲酸; 对二苯甲酸; Benzene-1,4-dicarboxylic acid; para-Phthalic acid; TPA; PTA; Terephthalic acid; Terephthalic acid; Amoco TA 33; NSC 36973; QTA; S-LOP; TA 33LP; WR 16262; p-Benzenedicarboxylic Acid; p-Carboxybenzoic Acid; 1,4-Benzenedicarboxylic Acid; 1,4-Dicarboxybenzene; 4-Carboxybenzoic Acid; p-Dicarboxybenzene; p-Phthalic Acid

登记号

• CAS号: 100-21-0
• EC号: 202-830-0
• MDL号: MFCD00002558
• Beilstein号: 1909333
• 默克索引号: 149162
• PubChem SID: 162224047; 24850686
• PubChem CID: 7489
• CHEBI ID: 15702
• Chemspider ID: 7208
• 维基百科标题: Terephthalic_acid

理论计算性质

• Acid pKa: 3.3203664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8564599
• LogD (pH = 7.4): -4.906516
• Log P: 1.2884116
• 摩尔折射率: 40.5704 cm^3
• 极化性: 15.081857 Å^3
• 极化表面积: 74.6 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: 0.0017 g/100 mL at 25°C in water; polar organic solvents aqueous base
• 外观: white crystals or powder
• 熔点: >300 °C(lit.); 300°C in a sealed tube (sublimes at 402°C 675 K in air); 402°C subl.
• 沸点: sublimes
• 闪点: 260°C(500°F)
• 自燃点: 925 °F
• 密度: 1.510; 1.522 g/cm3
• 蒸汽压: <0.01 mmHg ( 20 °C)
• pKa: 3.51, 4.82

安全信息

• RTECS编号: WZ0875000
• 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; 26-37-60
• TSCA收录: 是
• 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: ≥98.0%; ≥99.0% (NT); 98%; 98+%
• 级别: purum; SAJ special grade
• 线性分子式: C6H4-1,4-(CO2H)2

详细说明

Sigma Aldrich - 185361

包装
100, 500 g in poly bottle
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 185361.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Protocols & Applications
Selected Applications of MOFs in Sustainable Energy Technologies
Metal Organic Framework Linkers Technology Spotlight

Sigma Aldrich - 86420

Analysis Note
在 402°C（文献值）下升华

Toronto Research Chemicals - T112500

Terephthalic acid is a benzenepolycarboxylic acid with potential anti-hemorrhagic properties.

参考文献

• Veronese, E., et al.: Phytomedicine, 12, 123 (2005)
• Panfoli, I., et al.: Toxins, 2, 417 (2005)
• Aung, H., et al.: Bioorg. Med. Chem., 19, 2392 (2005)