2-cyano-3-(furan-2-yl)prop-2-enoic acid

• ChemBase ID: 113007
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: C(=Cc1occc1)(C(=O)O)C#N
• Canonical SMILES: N#CC(=Cc1ccco1)C(=O)O
• InChI: InChI=1S/C8H5NO3/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4H,(H,10,11)
• InChIKey: ZQEYJNCEFQYAPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(furan-2-yl)prop-2-enoic acid; (2E)-2-cyano-3-(furan-2-yl)prop-2-enoic acid
• IUPAC Traditional name: 2-cyano-3-(furan-2-yl)prop-2-enoic acid; (2E)-2-cyano-3-(furan-2-yl)prop-2-enoic acid
• Synonyms: 2-cyano-3-(furan-2-yl)prop-2-enoic acid; 2-Cyano-3-furan-2-yl-acrylic acid

Database IDs

• CAS Number: 6332-92-9
• MDL Number: MFCD00857712; MFCD02677580
• PubChem SID: 162097679
• PubChem CID: 236347

CALCULATED PROPERTIES

• Acid pKa: 1.5504005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3814301
• LogD (pH = 7.4): -2.5192037
• Log P: 1.0081915
• Molar Refractivity: 40.5044 cm^3
• Polarizability: 14.839234 Å^3
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220 °C; 227 - 229°C
• Hydrophobicity(logP): 0.738

Product Information

• Purity: >95%; 95%