3-(3,4-dimethoxyphenyl)-3-oxopropanenitrile

• ChemBase ID: 42760
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1(c(ccc(c1)C(=O)CC#N)OC)OC
• Canonical SMILES: N#CCC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H11NO3/c1-14-10-4-3-8(7-11(10)15-2)9(13)5-6-12/h3-4,7H,5H2,1-2H3
• InChIKey: JFSNSYKHZRHIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
• Synonyms: 3-(3,4-Dimethoxyphenyl)-3-oxopropanenitrile

Database IDs

• CAS Number: 4640-69-1
• MDL Number: MFCD02260783
• PubChem SID: 162047523
• PubChem CID: 7022363

CALCULATED PROPERTIES

• Acid pKa: 13.099311
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1657281
• LogD (pH = 7.4): 1.1657273
• Log P: 1.1657281
• Molar Refractivity: 54.7106 cm^3
• Polarizability: 20.806004 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141 °C; 139-141°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%