2-(2,5-dimethoxyphenyl)acetonitrile

• ChemBase ID: 8425
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1(c(ccc(c1)OC)OC)CC#N
• Canonical SMILES: N#CCc1cc(OC)ccc1OC
• InChI: InChI=1S/C10H11NO2/c1-12-9-3-4-10(13-2)8(7-9)5-6-11/h3-4,7H,5H2,1-2H3
• InChIKey: DBKDGRJAFWDOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)acetonitrile
• Synonyms: 2,5-Dimethoxyphenylacetonitrile

Database IDs

• CAS Number: 18086-24-3
• MDL Number: MFCD00016388
• PubChem SID: 160971732
• PubChem CID: 2758432

CALCULATED PROPERTIES

• Acid pKa: 13.359909
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3536004
• LogD (pH = 7.4): 1.3535999
• Log P: 1.3536004
• Molar Refractivity: 49.2713 cm^3
• Polarizability: 18.884907 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%