2-[4-(cyanomethyl)-2,5-dimethoxyphenyl]acetonitrile

• ChemBase ID: 74024
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: N#CCc1cc(c(cc1OC)CC#N)OC
• Canonical SMILES: COc1cc(CC#N)c(cc1CC#N)OC
• InChI: InChI=1S/C12H12N2O2/c1-15-11-7-10(4-6-14)12(16-2)8-9(11)3-5-13/h7-8H,3-4H2,1-2H3
• InChIKey: ITOCIRIGKGMWME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyanomethyl)-2,5-dimethoxyphenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(cyanomethyl)-2,5-dimethoxyphenyl]acetonitrile
• Synonyms: 2,5-Dimethoxybenzene-1,4-diacetonitrile; 2-[4-(cyanomethyl)-2,5-dimethoxyphenyl]acetonitrile

Database IDs

• CAS Number: 38439-93-9
• MDL Number: MFCD00800652
• PubChem SID: 162038943
• PubChem CID: 297369

CALCULATED PROPERTIES

• Acid pKa: 12.98713
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0492976
• LogD (pH = 7.4): 1.0492965
• Log P: 1.0492976
• Molar Refractivity: 59.5582 cm^3
• Polarizability: 22.41658 Å^3
• Polar Surface Area: 66.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-200°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%