furan-3-carboxylic acid

• ChemBase ID: 34704
• Molecular Formular: C5H4O3
• Molecular Mass: 112.08346
• Monoisotopic Mass: 112.01604399
• SMILES: c1(C(=O)O)cocc1
• Canonical SMILES: OC(=O)c1cocc1
• InChI: InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
• InChIKey: IHCCAYCGZOLTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-3-carboxylic acid
• IUPAC Traditional name: 3-furoic acid; furan-3-carboxylic acid
• Synonyms: 3-Furoic acid; Furan-3-carboxylic acid; 3-Furoic acid 98%; 3-Furoic acid; furan-3-carboxylic acid; 呋喃-3-甲酸; 3-糠酸

Database IDs

• CAS Number: 488-93-7
• EC Number: 207-689-9
• MDL Number: MFCD00005350
• Beilstein Number: 108638
• PubChem SID: 24871673; 24849746; 160998011
• PubChem CID: 10268

CALCULATED PROPERTIES

• Acid pKa: 4.311646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.442577
• LogD (pH = 7.4): -2.18341
• Log P: 0.77107424
• Molar Refractivity: 25.8276 cm^3
• Polarizability: 9.645349 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122 °C; 120-122 °C(lit.); 120-122°C; 120-123°C; 122 - 124°C; 122-124
• Hydrophobicity(logP): 1.061

Safety Information

• 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; 否
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C5H4O3

DETAILS

Sigma Aldrich - 163392

Packaging
25 g in poly bottle
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. 163392.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.