2-(3-ethoxy-4-methoxyphenyl)acetonitrile

• ChemBase ID: 7507
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1c(c(cc(c1)CC#N)OCC)OC
• Canonical SMILES: CCOc1cc(CC#N)ccc1OC
• InChI: InChI=1S/C11H13NO2/c1-3-14-11-8-9(6-7-12)4-5-10(11)13-2/h4-5,8H,3,6H2,1-2H3
• InChIKey: DULUKHADKMYILX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethoxy-4-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(3-ethoxy-4-methoxyphenyl)acetonitrile
• Synonyms: 3-Ethoxy-4-methoxyphenylacetonitrile

Database IDs

• CAS Number: 103796-99-2
• MDL Number: MFCD00060303
• PubChem SID: 160970814
• PubChem CID: 590655

CALCULATED PROPERTIES

• Acid pKa: 13.903007
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7104084
• LogD (pH = 7.4): 1.7104082
• Log P: 1.7104084
• Molar Refractivity: 54.0199 cm^3
• Polarizability: 20.72632 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C

Safety Information

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

Product Information

• Purity: 98%