5-methylfuran-2-carboxylic acid

• ChemBase ID: 16558
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: c1(oc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
• InChIKey: OVOCLWJUABOAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylfuran-2-carboxylic acid
• IUPAC Traditional name: 5-methylfuran-2-carboxylic acid
• Synonyms: 5-Methyl-2-furoic acid; 5-Methyl-furan-2-carboxylic acid; 5-Methylfuran-2-carboxylic acid; 5-Methyl-2-furoic acid; 5-Methylfuran-2-carboxylic acid; 5-甲基-2-糠酸

Database IDs

• CAS Number: 1917-15-3
• MDL Number: MFCD00092359
• PubChem SID: 160979865
• PubChem CID: 74710

CALCULATED PROPERTIES

• Acid pKa: 3.1619067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.42236
• LogD (pH = 7.4): -2.5612698
• Log P: 0.8906367
• Molar Refractivity: 30.8548 cm^3
• Polarizability: 11.388427 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C; 110 °C; 110°C
• Hydrophobicity(logP): 1.56

Safety Information

• Storage Warning: IRRITANT; Irritant/Heat Sensitive/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H6O3

DETAILS

Sigma Aldrich - 709360

Packaging
1 g in glass bottle