2-[4-(oxiran-2-ylmethoxy)phenyl]acetonitrile

• ChemBase ID: 249440
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: O1C(C1)COc1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)OCC1CO1
• InChI: InChI=1S/C11H11NO2/c12-6-5-9-1-3-10(4-2-9)13-7-11-8-14-11/h1-4,11H,5,7-8H2
• InChIKey: WDGZJFDDPCUVPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(oxiran-2-ylmethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(oxiran-2-ylmethoxy)phenyl]acetonitrile
• Synonyms: [4-(oxiran-2-ylmethoxy)phenyl]acetonitrile

Database IDs

• MDL Number: MFCD06655810
• PubChem SID: 164305350
• PubChem CID: 4962384

CALCULATED PROPERTIES

• Acid pKa: 14.2257185
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3525383
• LogD (pH = 7.4): 1.3525382
• Log P: 1.3525383
• Molar Refractivity: 51.5528 cm^3
• Polarizability: 20.016306 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.05

Product Information

• Purity: 95%