methyl 3-(cyanomethyl)furan-2-carboxylate

• ChemBase ID: 254141
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1(C(=O)OC)c(cco1)CC#N
• Canonical SMILES: N#CCc1ccoc1C(=O)OC
• InChI: InChI=1S/C8H7NO3/c1-11-8(10)7-6(2-4-9)3-5-12-7/h3,5H,2H2,1H3
• InChIKey: QZJOKHJSPKCZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyanomethyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 3-(cyanomethyl)furan-2-carboxylate
• Synonyms: methyl 3-(cyanomethyl)-2-furoate

Database IDs

• MDL Number: MFCD09802075
• PubChem SID: 164310051
• PubChem CID: 12432266

CALCULATED PROPERTIES

• Acid pKa: 10.153368
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.73265696
• LogD (pH = 7.4): 0.73190165
• Log P: 0.73266655
• Molar Refractivity: 40.7611 cm^3
• Polarizability: 15.2368 Å^3
• Polar Surface Area: 63.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.709

Product Information

• Purity: 95%