2-(2,3,4-trimethoxyphenyl)acetonitrile

• ChemBase ID: 8649
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(c1c(c(c(cc1)OC)OC)OC)C#N
• Canonical SMILES: N#CCc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C11H13NO3/c1-13-9-5-4-8(6-7-12)10(14-2)11(9)15-3/h4-5H,6H2,1-3H3
• InChIKey: RZVUKELRMABJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,4-trimethoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(2,3,4-trimethoxyphenyl)acetonitrile
• Synonyms: 2,3,4-Trimethoxyphenylacetonitrile

Database IDs

• CAS Number: 68913-85-9
• MDL Number: MFCD00060292
• PubChem SID: 160971956
• PubChem CID: 144317

CALCULATED PROPERTIES

• Acid pKa: 13.422276
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1959292
• LogD (pH = 7.4): 1.1959288
• Log P: 1.1959292
• Molar Refractivity: 55.7345 cm^3
• Polarizability: 21.422417 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-31°C
• Boiling Point: 135°C/1mm

Safety Information

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

Product Information

• Purity: 98%