2-hydroxyacetic acid

• ChemBase编号: 2788
• 分子式: C2H4O3
• 平均质量: 76.05136
• 单一同位素质量: 76.01604399
• SMILES: OCC(=O)O
• Canonical SMILES: OCC(=O)O
• InChI: InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
• InChIKey: AEMRFAOFKBGASW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxyacetic acid
• IUPAC传统名: hydroxyacetic acid; glycolic acid
• 别名: 羟基乙酸; 乙醇酸 溶液; 羟基醋酸; 羟基乙酸; Hydroxyethanoic Acid; Hydroxyacetic Acid; GLYCOLIC ACID 70% SOLUTION; GLYCOLIC ACID, CRYST; Polyglycolide; Glycolic acid solution; Glycolic acid; Hydroxyacetic acid; Glycolic acid; Dicarbonous acid; glycolic acid; 2-Hydroxyacetic acid; 2-Hydroxyacetic Acid; 2-Hydroxyethanoic Acid; GlyPure; GlyPure 70; GlyPure 99; Glycocide; NSC 166; α-Hydroxyacetic Acid

登记号

• CAS号: 79-14-1; 26009-03-0
• EC号: 201-180-5
• MDL号: MFCD00004312
• Beilstein号: 1209322
• 默克索引号: 144498
• PubChem SID: 24895337; 46508186; 160966236; 24847624; 24866342; 24866341
• PubChem CID: 757
• CHEBI ID: 17497
• CHEMBL: 252557
• Chemspider ID: NA; 737
• DrugBank ID: DB03085
• KEGG ID: C03547
• 美国药典/FDA物质标识码: 0WT12SX38S
• 维基百科标题: Glycolic_acid; Polyglycolide

理论计算性质

JChem

• Acid pKa: 3.5263226
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.006948
• LogD (pH = 7.4): -4.40795
• Log P: -1.0405937
• 摩尔折射率: 14.3459 cm^3
• 极化性: 5.7668834 Å^3
• 极化表面积: 57.53 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: -1.02
• LOG S: 0.9
• 溶解度: 6.08e+02 g/l

分子性质

理化性质

• 溶解度: 70% solution in water; alcohols, acetone,; acetic acid and; ethyl acetate; DMSO; H2O: soluble0.1 g/mL, clear; H2O: soluble1 M at 20 °C, clear, colorless; Methanol; Water
• 外观: White Solid; white, powdery solid
• 熔点: 10 °C; 10°C; 225-230 °C; 74-80°C; 74-80°C; 75 °C; 75-80 °C; 75-80 °C(lit.); 77-80°C; 79 °C
• 沸点: 112 °C; 112°C; Decomposes; decomposes
• 闪点: 129 °C; None
• 密度: 1.25 g/mL at 25 °C; 1.27 (70% solution) (water = 1); 1.27 g/cm^3; 1.270; 1.49; 1.530 g/cm3 at 25 °C
• 折射率: 1.411; n20/D 1.408; n20/D 1.412; n20/D 1.424
• 蒸汽压: 8.1 mm Hg at 80 °C
• pKa: 3.83

安全信息

• 保存条件: -20°C Freezer; Room Temperature (15-30°C)
• 保存注意事项: Corrosive/Hygroscopic; Hygroscopic
• RTECS编号: MC5250000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3261; 3265; UN3261; UN3265
• 德国WGK号: 1
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; 3; II
• 澳大利亚Hazchem: 2X
• 危险公开号: 22-34; 34; R:22-34; R22-R34
• 安全公开号: 26-36/37/39-45; S:26-27/28-36/37/39-46-64; S26-S36/37/39-S45
• 欧盟危险货物分类: C3; C4
• 欧盟危险识别号(EUHIN): 8B
• 美国ERG指导号: 153; 154
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• 主要危害: Corrosive (C)
• NFPA704:
  

  1

  3
• GHS危险声明: H302-H314; H314; H314-H318; H314-H318-H302
• GHS警示性声明: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3261 8/PG 2; UN 3265 8/PG 2; UN 3265 8/PG 3

产品相关信息

• 纯度: ≥97.0% (T); ≥98% (titration); ≥98.0%; 70-80%; 95+%; 98%; 99%; ca 67% aq. soln.
• 浓度: ~55% in H2O; 70 wt. % in H2O; 70% in H2O
• 级别: CP; purum; ReagentPlus®; SAJ special grade; technical; technical grade
• 燃烧残渣: <0.1%
• 杂质: ~1% water; ~14% NaCl; <0.0005% Phosphorus (P); <0.1% Insoluble matter
• 痕量阳离子: Al: <0.0005%; Ca: <0.0005%; Cu: <0.0005%; Fe: <0.0005%; K: <0.005%; Mg: <0.0005%; Na: <0.005%; NH4+: <0.05%; Pb: <0.001%; Zn: <0.0005%
• 痕量阴离子: chloride (Cl-): <0.05%; sulfate (SO42-): <0.05%
• 品质说明: high purity
• 产品线: BioXtra
• 线性分子式: HOCH2COOH

详细说明

MP Biomedicals - 02101841

Purity: 70-80%

MP Biomedicals - 02151201

Purity: 99%

MP Biomedicals - 05210584

MP Biomedicals Rare Chemical collection

DrugBank - DB03085

Drug information: experimental

Toronto Research Chemicals - G645600

Constituent of sugar cane juice.

Sigma Aldrich - G8284

包装
10 mg in glass bottle
25, 100, 500 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. G8284.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 420581

包装
100, 500 mL in poly bottle
18 L in poly drum
Legal Information
DuPont 产品

Sigma Aldrich - 420603

包装
1, 4 L in poly bottle
18 L in poly drum
Legal Information
DuPont 产品

Sigma Aldrich - 124737

包装
12 kg in poly drum
25, 100, 500 g in poly bottle
Legal Information
DuPont 公司产品
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

参考文献

• Smyth, H.F., et al.: J. Ind. Hyg. Toxicol., 23, 259 (1941)