2-(2,6-dimethoxyphenoxy)acetonitrile

• ChemBase ID: 235253
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(c(OC)cccc1OC)OCC#N
• Canonical SMILES: COc1cccc(c1OCC#N)OC
• InChI: InChI=1S/C10H11NO3/c1-12-8-4-3-5-9(13-2)10(8)14-7-6-11/h3-5H,7H2,1-2H3
• InChIKey: QDAOLZRIBDCHRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethoxyphenoxy)acetonitrile
• IUPAC Traditional name: 2-(2,6-dimethoxyphenoxy)acetonitrile
• Synonyms: 2-(2,6-dimethoxyphenoxy)acetonitrile

Database IDs

• MDL Number: MFCD09906435
• PubChem SID: 164291163
• PubChem CID: 20406123

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0361642
• LogD (pH = 7.4): 1.0361642
• Log P: 1.0361642
• Molar Refractivity: 50.5115 cm^3
• Polarizability: 19.592192 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.427

Product Information

• Purity: 95%