2-(furan-2-yl)-2-methylpropanoic acid

• ChemBase ID: 50495
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: C(c1occc1)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(c1ccco1)(C)C
• InChI: InChI=1S/C8H10O3/c1-8(2,7(9)10)6-4-3-5-11-6/h3-5H,1-2H3,(H,9,10)
• InChIKey: ZFVISZPEHSSMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(furan-2-yl)-2-methylpropanoic acid
• Synonyms: 2-(2-Furyl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD13563036
• PubChem SID: 162055258
• PubChem CID: 19092031

CALCULATED PROPERTIES

• Acid pKa: 4.099918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35642028
• LogD (pH = 7.4): -1.3287493
• Log P: 1.7702414
• Molar Refractivity: 38.832 cm^3
• Polarizability: 15.114631 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false