furan-2,5-dicarboxylic acid

• ChemBase ID: 57851
• Molecular Formular: C6H4O5
• Molecular Mass: 156.09296
• Monoisotopic Mass: 156.00587323
• SMILES: o1c(ccc1C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
• InChIKey: CHTHALBTIRVDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2,5-dicarboxylic acid
• IUPAC Traditional name: 2,5-furandicarboxylic acid
• Synonyms: Furan-2,5-dicarboxylic acid; Furan-2,5-dicarboxylic acid 97%; 2,5-Furandicarboxylic acid; Dehydromucic acid; 2,5-Furandicarboxylic acid; Furane-α,α'-dicarboxylic Acid; NSC 40740; 2,5-Furandicarboxylic acid; Furan-2,5-dicarboxylic acid; 2,5-呋喃二甲酸; 呋喃-2,5二羧酸

Database IDs

• CAS Number: 3238-40-2
• EC Number: 221-800-8
• MDL Number: MFCD00016582
• PubChem SID: 162062614
• PubChem CID: 76720
• Chemspider ID: 69178
• Wikipedia Title: 2,5-Furandicarboxylic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.759006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.436704
• LogD (pH = 7.4): -6.634795
• Log P: 0.2686594
• Molar Refractivity: 32.8388 cm^3
• Polarizability: 12.186117 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; soluble in DMSO
• Apperance: Brown Solid; White solid
• Melting Point: >300 °C; >300°C (dec.); >310°C; 320 - 322°C; 342 °C
• Boiling Point: 420 °C
• Flash Point: 207 °C
• Density: 1.604 g/cm^3
• Hydrophobicity(logP): 1.028
• pKa: 2,28

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4O5

DETAILS

Sigma Aldrich - 722081

Packaging
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 722081.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.