2-oxoacetic acid

• ChemBase ID: 3943
• Molecular Formular: C2H2O3
• Molecular Mass: 74.03548
• Monoisotopic Mass: 74.00039392
• SMILES: OC(=O)C=O
• Canonical SMILES: O=CC(=O)O
• InChI: InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)
• InChIKey: HHLFWLYXYJOTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxoacetic acid
• IUPAC Traditional name: glyoxalate, glyoxylate; glyoxylic acid
• Synonyms: Glyoxylic acid solution; GLYOXYLIC ACID CRYS..; Glyoxalate, Glyoxylate; Glyoxylic acid; formylformic acid; oxoethanoic acid; Glyoxylic acid; 氧代乙酸; 甲酰甲酸; 乙醛酸 溶液; 乙醛酸

Database IDs

• CAS Number: 298-12-4
• EC Number: 206-058-5
• MDL Number: MFCD00006958
• Beilstein Number: 741891
• PubChem SID: 24855724; 24895041; 46507705; 160967378
• PubChem CID: 760
• CHEBI ID: 16891
• CHEMBL: 1162545
• Chemspider ID: 740
• DrugBank ID: DB04343
• KEGG ID: C00048
• Wikipedia Title: Glyoxylic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6053126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9385595
• LogD (pH = 7.4): -3.6401994
• Log P: -0.13367504
• Molar Refractivity: 13.5 cm^3
• Polarizability: 5.255616 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.59
• LOG S: 0.48
• Solubility (Water): 2.24e+02 g/l

PROPERTIES

Physical Property

• Melting Point: 80 °C; -93°C
• Boiling Point: 111 °C; 111°C
• Density: 1.339; 1.342 g/mL at 25 °C; 1.384 g/mL
• Refractive Index: n20/D 1.4149

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3265; UN3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34-43; 41-43
• Safety Statements: 20-23-26-36/37/39-45; 26-36/37/39; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H317; H314-H334; H317-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310; P280-P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 50% w/w aq. soln.; 95+%; 98%
• Concentration: 50 % (w/w) in H2O; 50 wt. % in H2O
• Linear Formula: OHCCOOH

DETAILS

MP Biomedicals - 05203535

MP Biomedicals Rare Chemical collection

DrugBank - DB04343

Drug information: experimental

Sigma Aldrich - G1134

包装
25 μL in autosmp vl

Sigma Aldrich - 260150

Packaging
1 kg in poly bottle
250 g in poly bottle

REFERENCES

• For use in aqueous hetero Diels-Alder reactions, see: Tetrahedron, 50, 10265 (1994).
• Reagent for the facile deprotection of oximes in aqueous medium: Tetrahedron Lett., 45, 3161 (2004).