3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile

• ChemBase ID: 285309
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: N#C/C=C/c1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(/C=C/C#N)ccc1OC
• InChI: InChI=1S/C12H13NO2/c1-3-15-12-9-10(5-4-8-13)6-7-11(12)14-2/h4-7,9H,3H2,1-2H3
• InChIKey: OKTPCKVVDSYWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
• IUPAC Traditional name: 3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
• Synonyms: 3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile

Database IDs

• MDL Number: MFCD16083084
• PubChem SID: 180670840
• PubChem CID: 53623237

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4021673
• LogD (pH = 7.4): 2.4021673
• Log P: 2.4021673
• Molar Refractivity: 59.7142 cm^3
• Polarizability: 22.399565 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%