2-(4-aminophenoxy)acetonitrile

• ChemBase ID: 242236
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: N#CCOc1ccc(N)cc1
• Canonical SMILES: N#CCOc1ccc(cc1)N
• InChI: InChI=1S/C8H8N2O/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,6,10H2
• InChIKey: XYLCZDWOYJRTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenoxy)acetonitrile
• IUPAC Traditional name: 2-(4-aminophenoxy)acetonitrile
• Synonyms: (4-aminophenoxy)acetonitrile

Database IDs

• MDL Number: MFCD06370770
• PubChem SID: 164298146
• PubChem CID: 2454962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4475034
• LogD (pH = 7.4): 0.5215491
• Log P: 0.52258074
• Molar Refractivity: 42.2855 cm^3
• Polarizability: 15.669344 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): -0.011

Product Information

• Purity: 95%