2-(furan-2-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 262328
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C1(C(C1)C(=O)O)c1occc1
• Canonical SMILES: OC(=O)C1CC1c1ccco1
• InChI: InChI=1S/C8H8O3/c9-8(10)6-4-5(6)7-2-1-3-11-7/h1-3,5-6H,4H2,(H,9,10)
• InChIKey: XYZJHPPIFVPLFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-yl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(furan-2-yl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11186843
• PubChem SID: 164318238
• PubChem CID: 43115264

CALCULATED PROPERTIES

• Acid pKa: 4.0378866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5135766
• LogD (pH = 7.4): -2.177371
• Log P: 0.9595665
• Molar Refractivity: 37.1544 cm^3
• Polarizability: 14.408 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 1.124

Product Information

• Purity: 95%