2-(3,4-diethoxyphenyl)acetonitrile

• ChemBase ID: 9420
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1cc(c(cc1CC#N)OCC)OCC
• Canonical SMILES: CCOc1cc(CC#N)ccc1OCC
• InChI: InChI=1S/C12H15NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7H2,1-2H3
• InChIKey: OBDKFHFLERWBBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-diethoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(3,4-diethoxyphenyl)acetonitrile
• Synonyms: 3,4-Diethoxyphenylacetonitrile

Database IDs

• CAS Number: 27472-21-5
• MDL Number: MFCD00060715
• PubChem SID: 160972727
• PubChem CID: 520318

CALCULATED PROPERTIES

• Acid pKa: 13.898373
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0672164
• LogD (pH = 7.4): 2.0672162
• Log P: 2.0672164
• Molar Refractivity: 58.7685 cm^3
• Polarizability: 22.566652 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35°C
• Boiling Point: 130°C/1mm

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%