3-amino-1-benzofuran-2-carbonitrile

• ChemBase ID: 234639
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: c1(c(c2c(o1)cccc2)N)C#N
• Canonical SMILES: N#Cc1oc2c(c1N)cccc2
• InChI: InChI=1S/C9H6N2O/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-4H,11H2
• InChIKey: KPLPXBCQZSGRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62208-67-7
• MDL Number: MFCD06334923
• PubChem SID: 164290549
• PubChem CID: 2111483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0795406
• LogD (pH = 7.4): 1.0795406
• Log P: 1.0795406
• Molar Refractivity: 45.1986 cm^3
• Polarizability: 17.68642 Å^3
• Polar Surface Area: 62.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.558

Product Information

• Purity: 95%