2-(2,3-dimethoxyphenyl)acetonitrile

• ChemBase ID: 8427
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1(c(c(ccc1)OC)OC)CC#N
• Canonical SMILES: N#CCc1cccc(c1OC)OC
• InChI: InChI=1S/C10H11NO2/c1-12-9-5-3-4-8(6-7-11)10(9)13-2/h3-5H,6H2,1-2H3
• InChIKey: VAOKGCHIOACZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(2,3-dimethoxyphenyl)acetonitrile
• Synonyms: 2,3-Dimethoxyphenylacetonitrile

Database IDs

• CAS Number: 4468-57-9
• MDL Number: MFCD00016387
• PubChem SID: 160971734
• PubChem CID: 138263

CALCULATED PROPERTIES

• Acid pKa: 13.476634
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3536004
• LogD (pH = 7.4): 1.3536
• Log P: 1.3536004
• Molar Refractivity: 49.2713 cm^3
• Polarizability: 18.88733 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125°C/1mm
• Density: 1.13

Safety Information

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

Product Information

• Purity: 98%