2,5-dimethylfuran-3-carboxylic acid

• ChemBase ID: 25657
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: c1(c(oc(c1)C)C)C(=O)O
• Canonical SMILES: Cc1oc(c(c1)C(=O)O)C
• InChI: InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)
• InChIKey: CNTHHNPBADVTRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylfuran-3-carboxylic acid
• IUPAC Traditional name: 2,5-dimethylfuran-3-carboxylic acid
• Synonyms: 2,5-Dimethyl-3-furancarboxylic acid; 2,5-Dimethyl-3-furoic acid; 2,5-Dimethyl-3-furoic acid; 2,5-二甲-3-呋喃甲酸; 2,5-二甲基-3-呋喃酸

Database IDs

• CAS Number: 636-44-2
• EC Number: 211-257-5
• MDL Number: MFCD00082181
• PubChem SID: 160988964; 24867620
• PubChem CID: 69465

CALCULATED PROPERTIES

• Acid pKa: 4.1373205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2079788
• LogD (pH = 7.4): -1.9049122
• Log P: 1.1701969
• Molar Refractivity: 36.127 cm^3
• Polarizability: 13.132377 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-140 °C(lit.); 146-147°C
• Partition Coefficient: 0.72

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H8O3

DETAILS

Sigma Aldrich - 440728

Packaging
5, 25 g in glass bottle