5-amino-2-ethoxybenzonitrile

• ChemBase ID: 34006
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1(C#N)c(ccc(c1)N)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)N
• InChI: InChI=1S/C9H10N2O/c1-2-12-9-4-3-8(11)5-7(9)6-10/h3-5H,2,11H2,1H3
• InChIKey: RIPHVNUYRKOROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-ethoxybenzonitrile
• IUPAC Traditional name: 5-amino-2-ethoxybenzonitrile
• Synonyms: 5-Amino-2-ethoxybenzonitrile

Database IDs

• CAS Number: 1020046-39-2
• MDL Number: MFCD10686562
• PubChem SID: 160997313
• PubChem CID: 25219387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1941195
• LogD (pH = 7.4): 1.1994839
• Log P: 1.1995528
• Molar Refractivity: 47.6918 cm^3
• Polarizability: 17.656897 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false