5-tert-butylfuran-2-carboxylic acid

• ChemBase ID: 55979
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: o1c(ccc1C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)C(C)(C)C
• InChI: InChI=1S/C9H12O3/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-5H,1-3H3,(H,10,11)
• InChIKey: JWZMCIVGRRFEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butylfuran-2-carboxylic acid
• IUPAC Traditional name: 5-tert-butylfuran-2-carboxylic acid
• Synonyms: 5-tert-Butyl-2-furoic acid

Database IDs

• CAS Number: 56311-39-8
• MDL Number: MFCD00094279
• PubChem SID: 162060742
• PubChem CID: 4519050

CALCULATED PROPERTIES

• Acid pKa: 3.1543813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16389327
• LogD (pH = 7.4): -1.296995
• Log P: 2.1561327
• Molar Refractivity: 44.2485 cm^3
• Polarizability: 16.853241 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