2-amino-5-(4-chlorophenyl)furan-3-carbonitrile

• ChemBase ID: 816124
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: o1c(c(cc1c1ccc(cc1)Cl)C#N)N
• Canonical SMILES: N#Cc1cc(oc1N)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H7ClN2O/c12-9-3-1-7(2-4-9)10-5-8(6-13)11(14)15-10/h1-5H,14H2
• InChIKey: MXGPVKXKRRYSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(4-chlorophenyl)furan-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-(4-chlorophenyl)furan-3-carbonitrile
• Synonyms: 2-AMINO-5-(4-CHLORO-PHENYL)-FURAN-3-CARBONITRILE

Database IDs

• CAS Number: 26454-85-3

CALCULATED PROPERTIES

• Acid pKa: 16.899261
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4012237
• LogD (pH = 7.4): 2.4012237
• Log P: 2.4012237
• Molar Refractivity: 58.0652 cm^3
• Polarizability: 22.975582 Å^3
• Polar Surface Area: 62.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%