benzene-1,2-dicarboxylic acid

• ChemBase编号: 2465
• 分子式: C8H6O4
• 平均质量: 166.13084
• 单一同位素质量: 166.02660867
• SMILES: OC(=O)c1ccccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
• InChIKey: XNGIFLGASWRNHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzene-1,2-dicarboxylic acid
• IUPAC传统名: phthalic acid
• 别名: 1,2-苯二甲酸; 邻苯二甲酸; 邻苯二甲酸; 邻苯二甲酸标准溶液，用于离子色谱; 邻苯二甲酸, ACS; benzene-1,2-dioic acid; phthalic acid; ortho-phthalic acid; M 2; NSC 5348; Sunftal 20; o-Benzenedicarboxylic Acid; o-Carboxybenzoic Acid; o-Dicarboxybenzene; Phthalic Acid; 1,2-Benzenedicarboxylic acid; Phthalic acid; Phthalate standard for IC; Potassium Hydrogen Phthalate; Potassium Biphthalate; PHTHALIC ACID MONOPOTASSIUM SALT; PHTHALIC ACID ACS REAGENT GRADE; Terephthalic acid; p-PHTHALIC ACID; Benzene-1,2-dicarboxylic acid; Phthalic acid, ACS

登记号

• CAS号: 100-21-0; 877-24-7; 88-99-3
• EC号: 201-873-2; 212-889-4; 271-676-4; 231-791-2; 202-830-0
• MDL号: MFCD00002467
• Beilstein号: 608199
• 默克索引号: 147371
• PubChem SID: 24865138; 24845783; 24868005; 24887512; 24898471; 46506083; 160965915
• PubChem CID: 1017
• 维基百科标题: Phthalic_acid

理论计算性质

JChem

• Acid pKa: 2.9412112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.533879
• LogD (pH = 7.4): -4.100739
• Log P: 1.2884116
• 摩尔折射率: 40.5704 cm^3
• 极化性: 15.08417 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

ALOGPS 2.1

• Log P: 1.22
• LOG S: -1.73
• 溶解度: 3.12e+00 g/l

分子性质

理化性质

• 溶解度: 0.6 g / 100 mL in water; 7.01 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; DMSO; Ethanol; Methanol; methanol: soluble0.1 g/mL, clear; Soluble in water, alcohol and ether
• 外观: Powder; white solid; White Solid
• 熔点: 191-230 °C; 204-206°C; 205°C dec.; 210-211 °C (dec.)(lit.); 211 °C (412 °F) decomposes; 191 °C (376 °F); 211°C; 295-300°C
• 沸点: 289 °C (552 °F); decomposes; 289°C
• 闪点: 168°C(334°F)
• 密度: 1.59 (water = 1); 1.593; 1.593 g/cm^3, solid
• 蒸汽密度: 5.73 (air = 1)
• 疏水性(logP): 0.73 [HANSCH,C ET AL. (1995)]
• pKa: 2.98, 5.28

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• 保存注意事项: Hygroscopic
• RTECS编号: CZ4326000; TH9625000; 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; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• NFPA704:
  

  0

  2

  0
• GHS危险声明: H315-H319-H335; H315-H319-H335-H303
• 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; Eyeshields, Gloves

产品相关信息

• 纯度: ≥99.5%; ~99%; >99%; ≥99.0%; ≥99.0% (T); ≥99.5%; ≥99.5% (T); 95+%; 98%; 99%; 99.5+%
• 浓度: 1.000 g/L in H2O
• 级别: ACS; ACS reagent; analytical standard; puriss. p.a.; purum; REAGENT; reagent grade; SAJ first grade; SAJ special grade
• 包装: ampule of 1000 mg
• 燃烧残渣: ≤0.02%; ≤0.02% (as SO4)
• 杂质: ≤0.05% insolubles; ≤0.5% water
• 痕量阳离子: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤0.001%; Fe: ≤5 mg/kg; heavy metals: ≤0.001%; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• 痕量阴离子: chloride (Cl-): ≤0.001%; chloride (Cl-): ≤50 mg/kg; nitrate (NO3-): ≤0.005%; sulfate (SO42-): ≤0.005%; sulfate (SO42-): ≤50 mg/kg
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: C6H4-1,2-(CO2H)2

详细说明

MP Biomedicals - 02194877

ACS Reagent Grade
Purity: >99.5%

MP Biomedicals - 02156246

Monopotassium Salt
(Potassium hydrogen phthalate)
Purity: >99%
Crystalline

MP Biomedicals - 05218496

MP Biomedicals Rare Chemical collection

DrugBank - DB02746

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - 04924

General description
经 0.45μm 膜过滤
Preparation Note
用邻苯二甲酸和 H2O 制备

Sigma Aldrich - 402915

包装
1 kg in poly bottle
25, 250 g in poly bottle

Sigma Aldrich - P39303

包装
1 kg in poly bottle
100 g in poly bottle

Toronto Research Chemicals - P384480

Organic reagent used to synthesize phthalates.

参考文献

• Duchowicz, P.R., et al.: Bioorg. Med. Chem., 16, 7944 (2008)
• di Luccio, E., et al.: Biochem., 47, 4039 (2008)
• Lopez, Z., et al.: App. Microbiol. Biotechnol., 78, 739 (2008)
• Hong, Y., et al.: Toxicol. Lett., 184, 139 (2008)