3-(3,5-dimethoxyphenyl)-3-oxopropanenitrile

• ChemBase ID: 43040
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1(cc(cc(c1)C(=O)CC#N)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)C(=O)CC#N
• InChI: InChI=1S/C11H11NO3/c1-14-9-5-8(11(13)3-4-12)6-10(7-9)15-2/h5-7H,3H2,1-2H3
• InChIKey: LKMXJVUYRSDTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethoxyphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3,5-dimethoxyphenyl)-3-oxopropanenitrile
• Synonyms: 3-(3,5-Dimethoxyphenyl)-3-oxopropanenitrile

Database IDs

• CAS Number: 70988-04-4
• MDL Number: MFCD00158877
• PubChem SID: 162047803
• PubChem CID: 20387512

CALCULATED PROPERTIES

• Acid pKa: 12.765522
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1657281
• LogD (pH = 7.4): 1.1657263
• Log P: 1.1657281
• Molar Refractivity: 54.7106 cm^3
• Polarizability: 20.805126 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

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

Product Information

• Purity: >95%