2-(2,5-dioxo-2,5-dihydrofuran-3-yl)acetic acid

• ChemBase ID: 88868
• Molecular Formular: C6H4O5
• Molecular Mass: 156.09296
• Monoisotopic Mass: 156.00587323
• SMILES: O1C(=O)C=C(C1=O)CC(=O)O
• Canonical SMILES: OC(=O)CC1=CC(=O)OC1=O
• InChI: InChI=1S/C6H4O5/c7-4(8)1-3-2-5(9)11-6(3)10/h2H,1H2,(H,7,8)
• InChIKey: GVJRTUUUJYMTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxo-2,5-dihydrofuran-3-yl)acetic acid
• IUPAC Traditional name: (2,5-dioxofuran-3-yl)acetic acid
• Synonyms: 3-(Carboxymethyl)-2,5-dihydro-2,5-dioxofuran; cis-Aconitic anhydride , cis-Prop-1-ene-1,2,3-tricarboxylic anhydride; (2,5-Dihydro-2,5-dioxofur-3-yl)acetic acid; cis-ACONITIC ANHYDRIDE; 2,5-Dihydro-2,5-dioxofuran-3-acetic acid; Propene-1,2,3-tricarboxylic anhydride; cis-Propene-1,2,3-tricarboxylic anhydride; cis-Aconitic anhydride; 顺-乌头酸酐; 顺-3-羧基戊烯二酸酐; 顺式乌头酸酐

Database IDs

• CAS Number: 6318-55-4
• EC Number: 228-663-3
• MDL Number: MFCD00005524
• Beilstein Number: 127575
• PubChem SID: 24844897; 24853034; 162075766
• PubChem CID: 65163

CALCULATED PROPERTIES

• Acid pKa: 3.4763563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.934592
• LogD (pH = 7.4): -3.302511
• Log P: 0.07980174
• Molar Refractivity: 32.0251 cm^3
• Polarizability: 12.447265 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~75 °C; 74-78°C; 75-78 °C(lit.); 75-78°C; 76-78°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; R:34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: 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
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (T); 95%; 98%
• Grade: technical
• Empirical Formula (Hill Notation): C6H4O5

DETAILS

MP Biomedicals - 05208433

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 217808

Packaging
1, 5 g in glass bottle