2-ethyl-1-benzofuran-3-carbonitrile

• ChemBase ID: 250395
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: c1(c(oc2c1cccc2)CC)C#N
• Canonical SMILES: N#Cc1c(CC)oc2c1cccc2
• InChI: InChI=1S/C11H9NO/c1-2-10-9(7-12)8-5-3-4-6-11(8)13-10/h3-6H,2H2,1H3
• InChIKey: JUFZEKMBCHUDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-benzofuran-3-carbonitrile
• IUPAC Traditional name: 2-ethyl-1-benzofuran-3-carbonitrile
• Synonyms: 2-ethyl-1-benzofuran-3-carbonitrile

Database IDs

• CAS Number: 42901-97-3
• MDL Number: MFCD07345528
• PubChem SID: 164306305
• PubChem CID: 7131038

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.710549
• LogD (pH = 7.4): 2.710549
• Log P: 2.710549
• Molar Refractivity: 50.2944 cm^3
• Polarizability: 20.176207 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.303

Product Information

• Purity: 95%