furan-2-carboxylic acid

• ChemBase ID: 75121
• Molecular Formular: C5H4O3
• Molecular Mass: 112.08346
• Monoisotopic Mass: 112.01604399
• SMILES: O=C(c1ccco1)O
• Canonical SMILES: OC(=O)c1ccco1
• InChI: InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
• InChIKey: SMNDYUVBFMFKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-carboxylic acid
• IUPAC Traditional name: furoic acid
• Synonyms: Furan-2-carboxylic acid; Furan-2-carboxylic acid; 2-Carboxyfuran; 2-Furoic acid; 2-Furoic acid; furan-2-carboxylic acid; 2-Furancarboxylic acid; 2-FUROIC ACID PRACTICAL GRADE; 呋喃-2-羧酸; 2-糠酸

Database IDs

• CAS Number: 88-14-2
• EC Number: 201-803-0
• MDL Number: MFCD00003238
• Beilstein Number: 110149
• Merck Index: 144307
• PubChem SID: 24894811; 162040039
• PubChem CID: 6919
• Flavis Number: 13.136

CALCULATED PROPERTIES

• Acid pKa: 3.1211138
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6599585
• LogD (pH = 7.4): -2.767246
• Log P: 0.6910754
• Molar Refractivity: 25.7051 cm^3
• Polarizability: 9.648124 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 127-132°C; 127-132°C; 128-132 °C(lit.); 130-131°C
• Boiling Point: 230°C; 230-232 °C(lit.); 230-232°C; 230-232°C subl.
• Flash Point: 137°C; 137°C(278°F)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Irritant
• RTECS: LV1763000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36; 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H318-H315-H302-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P337+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97%; 98%
• Grade: NI; PRACTICAL
• Empirical Formula (Hill Notation): C5H4O3

DETAILS

MP Biomedicals - 02151176

Crystalline

MP Biomedicals - 05214610

MP Biomedicals Rare Chemical collection

Sigma Aldrich - F20505

Packaging
100, 500 g in poly bottle
5 g in glass bottle

Sigma Aldrich - W501506

Features and Benefits
Odorless

REFERENCES

• Adducts formed by the Diels-Alder trapping of arynes lose CO₂ to give 1-naphthols: Tetrahedron, 42, 155 (1986); 45, 6281 (1989):