5-(methoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 15123
• Molecular Formular: C7H8O4
• Molecular Mass: 156.13602
• Monoisotopic Mass: 156.04225874
• SMILES: c1cc(oc1COC)C(=O)O
• Canonical SMILES: COCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C7H8O4/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3,(H,8,9)
• InChIKey: HUUCEXDTXVRYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(methoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-(methoxymethyl)furan-2-carboxylic acid; 5-Methoxymethyl-furan-2-carboxylic acid; 5-Methoxymethyl-2-furoic acid; 5-(methoxymethyl)-2-furoic acid; 5-甲氧基甲基-2-糠酸

Database IDs

• CAS Number: 1917-60-8
• MDL Number: MFCD04367609
• PubChem SID: 160978430
• PubChem CID: 1125227

CALCULATED PROPERTIES

• Acid pKa: 3.1124275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8722516
• LogD (pH = 7.4): -2.9727695
• Log P: 0.48685324
• Molar Refractivity: 37.1497 cm^3
• Polarizability: 14.029765 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Partition Coefficient: 0.403
• Hydrophobicity(logP): 0.839

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 99%