oxalic acid

• ChemBase编号: 3539
• 分子式: C2H2O4
• 平均质量: 90.03488
• 单一同位素质量: 89.99530854
• SMILES: OC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O
• InChI: InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
• InChIKey: MUBZPKHOEPUJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: oxalic acid
• IUPAC传统名: oxalic acid
• 别名: 草酸标准溶液; 草酸根标准液，用于离子色谱; 草酸 溶液; 草酸; 草酸, 0.1N 标准溶液; 草酸, 无水; Oxalic Acid; Ethanedioic acid; MAGNESIUM PERMANGANATE; Oxalic acid solution; Oxalic acid concentrate; Oxalic acid standard solution; Oxalate standard for IC; Oxalic acid solution; Oxalic acid; Oxalic acid, 0.1N Standardized Solution; Oxalic acid, anhydrous; oxalic acid; Aktisal; Aquisal; DeerClean; NSC 132055; NSC 151956; NSC 62774; NSC 76990; Ultraplast Activate S 52

登记号

• CAS号: 144-62-7; 10377-62-5
• EC号: 233-827-2; 205-634-3; 231-791-2
• MDL号: MFCD00002573
• Beilstein号: 3679436; 385686
• 默克索引号: 146911
• PubChem SID: 24861080; 24886864; 24863901; 24861802; 24861803; 24845757; 24859149; 24863904; 24885825; 24884364; 24851633; 24854466; 46507830; 160966978
• PubChem CID: 971
• CHEBI ID: 16995
• ATC码: QP53AG03
• CHEMBL: 146755
• Chemspider ID: 946
• DrugBank ID: DB03902
• Gmelin ID: 2208
• KEGG ID: C00209
• 医学主题词(MeSH): Oxalic+acid
• 美国药典/FDA物质标识码: 9E7R5L6H31
• 维基百科标题: Oxalic_acid

理论计算性质

JChem

• Acid pKa: 1.3639908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.101814
• LogD (pH = 7.4): -6.8848467
• Log P: -0.26375157
• 摩尔折射率: 14.4386 cm^3
• 极化性: 5.8697963 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.51
• LOG S: -0.14
• 溶解度: 6.57e+01 g/l

分子性质

理化性质

• 溶解度: 14.3 g/100ml (25 °C) in water; 23.7 g/100ml (15 °C) in ethanol

  ---

  1.4 g/100ml (15 °C) in diethyl ether; DMSO; Methanol
• 外观: Crystalline; Liquid; White crystals; White Solid
• 熔点: 188-190°C; 189 - 191°C (101.5°C, 214.7°F, dihydrate); 189.5 °C (dec.); 189.5 °C (dec.)(lit.); ca 185°C dec.; ca. 101.5 °C
• 沸点: Range 149-160 °C (300-320 °F) (dihydrate); sublimes with partial
• 闪点: 166°C (330.8°F)
• 密度: 0.99 g/mL at 25 °C; 1.9^1^7; 1.90 g cm^-3 (anhydrous) ; 1.653g cm^-3 (dihydrate); ca. 1.653 g/cm^3 at 20 °C
• 蒸汽压: <0.01 mmHg ( 20 °C); ca. 25 hPa at 20 °C
• 蒸汽密度: 4.4 (vs air)
• pKa: 1.25, 4.14

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: RO2450000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X; 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2928; 3261; UN3261; UN3265
• 德国WGK号: 1; nwg
• 联合国危险货物等级: 6.1; 8
• 联合国危险货物包装类别(PG): 3; II; III
• 澳大利亚Hazchem: 2XE
• 危险公开号: 21/22; 21/22-34; 21/22-41; 36/38; R:21/22-36
• 安全公开号: 24/25; 26-36-37-39; 36/37; S:24/25-26
• 欧盟危险货物分类: TC2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• 主要危害: Toxic
• NFPA704:
  

  1

  3
• GHS危险声明: H301-H311-H314-H318; H302 + H312-H318; H314-H302-H312; H315-H319; H318
• GHS警示性声明: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3261 8/PG 3

药理学性质

• 相关基因信息: human ... SRC(6714)

产品相关信息

• 纯度: ≥99%; ≥97.0%; ≥97.0% (RT); ≥99%; ≥99.0% (RT); 10% w/v aq. soln.; 5% w/v aq. soln.; 98%; 99.999% trace metals basis
• 浓度: 0.005 M (COOH)2 (0.01N); 0.05 M; 0.05 M (COOH)2 (0.1N); 0.0950-0.1050 N (Exact value stated on label); 0.1 M (COOH)2 (0.2N); 0.5 M; 0.5 M (COOH)2 (1N); 1 N; 1.000 g/L in H2O; 1/10 N
• 级别: analytical standard; purified grade; puriss. p.a.; purum; ReagentPlus®; SAJ first grade
• 包装: pkg of 0.005 mol (0.630 g (COOH)2 · 2H2O); pkg of 0.05 mol (6.303 g (COOH)2 · 2H2O)
• 燃烧残渣: ≤0.01% (as SO4)
• 杂质: ~1% water; ≤0.001% total nitrogen (N); ≤1% 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: ≤5 mg/kg; 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-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• 有效期: (limited shelf life, expiry date on the label)
• 品质说明: volumetric
• Factor: 1.000 ±0.001; 1.000 ±0.002
• 线性分子式: HO2CCO2H; HOOCCOOH

详细说明

MP Biomedicals - 05221298

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150144

Free Acid
Purity: 99+%
Crystalline

DrugBank - DB03902

• Drug Groups: experimental
• Description: A strong dicarboxylic acid occurring in many plants and vegetables. It is produced in the body by metabolism of glyoxylic acid or ascorbic acid. It is not metabolized but excreted in the urine. It is used as an analytical reagent and general reducing agent. [PubChem]

Sigma Aldrich - 658537

包装
25, 100 g in poly bottle

Sigma Aldrich - 241172

包装
50 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 194131

包装
1 kg in poly bottle
250 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 34287

General description
请访问 滴定中心 了解更多信息。

Sigma Aldrich - 35294

General description
请访问 滴定中心 了解更多信息。

Sigma Aldrich - 38255

General description
concentration after dilution to 1L: 0.005mol/L (0.01N); amount of substance 0.005mol (0.630 g (COOH)2 · 2H2O)
请访问 滴定中心 了解更多信息。

Sigma Aldrich - 38250

General description
concentration after dilution to 1L: 0.05mol/L (0.1N); amount of substance 0.05mol (6.303 g (COOH)2 · 2H2O)
请访问 滴定中心 了解更多信息。

Sigma Aldrich - 94669

General description
请访问 滴定中心 了解更多信息。

Sigma Aldrich - 04621

Other Notes
溶于 0.1% 苯甲酸的草酸盐水溶液。
Preparation Note
使用草酸和 H2O 制备
General description
采用 0.45μm 膜式过滤器过滤

Sigma Aldrich - 35295

General description
请访问 滴定中心 以了解更多信息。

Sigma Aldrich - 319201

General description
请访问 滴定中心 了解更多信息。
包装
500 mL in poly bottle

Toronto Research Chemicals - O845120

An impurity of oxaliplatin which is a coordination complex that is used in cancer chemotherapy. A reducing agent and its conjugate base, known as oxalate (C₂O₄^2-), is a useful chelating agent for metal cations.

参考文献

• Wheate, N., et al.: Dalton Trans., 39, 8113 (2010)