2-(2-methoxyphenoxy)acetonitrile

• ChemBase ID: 74145
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: O(c1c(cccc1)OCC#N)C
• Canonical SMILES: N#CCOc1ccccc1OC
• InChI: InChI=1S/C9H9NO2/c1-11-8-4-2-3-5-9(8)12-7-6-10/h2-5H,7H2,1H3
• InChIKey: RUUDKUXGUIMMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxy)acetonitrile
• IUPAC Traditional name: 2-(2-methoxyphenoxy)acetonitrile
• Synonyms: 2-Methoxyphenoxyacetonitrile

Database IDs

• MDL Number: MFCD01765421
• PubChem SID: 162039064
• PubChem CID: 2736747

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1938355
• LogD (pH = 7.4): 1.1938355
• Log P: 1.1938355
• Molar Refractivity: 44.0483 cm^3
• Polarizability: 17.052975 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72°C/15mm

Safety Information

• Storage Warning: Irritant