2-(3-aminophenoxy)acetonitrile

• ChemBase ID: 117869
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: N#CCOc1cc(N)ccc1
• Canonical SMILES: N#CCOc1cccc(c1)N
• InChI: InChI=1S/C8H8N2O/c9-4-5-11-8-3-1-2-7(10)6-8/h1-3,6H,5,10H2
• InChIKey: BIHMHFUQWCIATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenoxy)acetonitrile
• IUPAC Traditional name: 2-(3-aminophenoxy)acetonitrile
• Synonyms: (3-aminophenoxy)acetonitrile

Database IDs

• CAS Number: 219312-01-3
• MDL Number: MFCD09807835
• PubChem SID: 162089717
• PubChem CID: 18789699

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5156545
• LogD (pH = 7.4): 0.5224929
• Log P: 0.52258074
• Molar Refractivity: 42.2855 cm^3
• Polarizability: 15.670501 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.715
• Hydrophobicity(logP): -0.011

Product Information

• Purity: 95%; 95+%