5-(hydroxymethyl)furan-2-carboxylic acid

• ChemBase ID: 12503
• Molecular Formular: C6H6O4
• Molecular Mass: 142.10944
• Monoisotopic Mass: 142.02660867
• SMILES: c1cc(oc1CO)C(=O)O
• Canonical SMILES: OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
• InChIKey: PCSKKIUURRTAEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-hydroxymethyl-2-furoic acid
• Synonyms: 5-Hydroxymethyl-furan-2-carboxylic acid; 5-(hydroxymethyl)-2-furoic acid; 5-(hydroxymethyl)furan-2-carboxylic acid; Sumikis' Acid; 5-(Hydroxymethyl)-2-furoic Acid; NSC 40739; 5-Hydroxymethyl-2-furancarboxylic Acid

Database IDs

• CAS Number: 6338-41-6
• MDL Number: MFCD03274472
• PubChem SID: 160975810
• PubChem CID: 80642

CALCULATED PROPERTIES

• Acid pKa: 3.1124563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5153515
• LogD (pH = 7.4): -3.615892
• Log P: -0.15627328
• Molar Refractivity: 32.3985 cm^3
• Polarizability: 12.157442 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 164 - 166°C; 247°C (dec.)
• Hydrophobicity(logP): 0.023

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT; Light Sensitive, Very Hygroscopic
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%