2-[2-(cyanomethoxy)phenoxy]acetonitrile

• ChemBase ID: 176544
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1ccc(c(c1)OCC#N)OCC#N
• Canonical SMILES: N#CCOc1ccccc1OCC#N
• InChI: InChI=1S/C10H8N2O2/c11-5-7-13-9-3-1-2-4-10(9)14-8-6-12/h1-4H,7-8H2
• InChIKey: RELKMBLYTGHWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(cyanomethoxy)phenoxy]acetonitrile
• IUPAC Traditional name: 2-[2-(cyanomethoxy)phenoxy]acetonitrile
• Synonyms: 2,2'-[1,2-Phenylenebis(oxy)]bisacetonitrile; 1,2-Dihydroxybenzene bis(cyanomethyl Ether); 1,2-Phenylenedioxydiacetonitrile; (O-Phenylenedioxy)diacetonitrile

Database IDs

• CAS Number: 27165-64-6
• PubChem SID: 164232454
• PubChem CID: 11412814

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7297676
• LogD (pH = 7.4): 0.7297676
• Log P: 0.7297676
• Molar Refractivity: 49.1122 cm^3
• Polarizability: 18.757492 Å^3
• Polar Surface Area: 66.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - P319870

Used in the preparation of β-adrenergic stimulants.

REFERENCES

• Rooney, C. S. et al.: Can. J. Chem. 53, 2279 (1975)