2-(oxiran-2-ylmethoxy)benzonitrile

• ChemBase ID: 61546
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: O1C(C1)COc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1OCC1CO1
• InChI: InChI=1S/C10H9NO2/c11-5-8-3-1-2-4-10(8)13-7-9-6-12-9/h1-4,9H,6-7H2
• InChIKey: BIJYXIOVXFBJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxiran-2-ylmethoxy)benzonitrile
• IUPAC Traditional name: 2-(oxiran-2-ylmethoxy)benzonitrile
• Synonyms: 2-(Oxiran-2-ylmethoxy)benzonitrile

Database IDs

• CAS Number: 38465-16-6
• MDL Number: MFCD01632505
• PubChem SID: 162027287
• PubChem CID: 12619671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5129373
• LogD (pH = 7.4): 1.5129373
• Log P: 1.5129373
• Molar Refractivity: 46.9875 cm^3
• Polarizability: 18.328403 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false