2-[cyano(3,4-dimethoxyphenyl)methyl]-6-fluorobenzonitrile

• ChemBase ID: 42078
• Molecular Formular: C17H13FN2O2
• Molecular Mass: 296.2957232
• Monoisotopic Mass: 296.09610589
• SMILES: c1(c(C(c2cc(c(cc2)OC)OC)C#N)cccc1F)C#N
• Canonical SMILES: N#CC(c1cccc(c1C#N)F)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H13FN2O2/c1-21-16-7-6-11(8-17(16)22-2)13(9-19)12-4-3-5-15(18)14(12)10-20/h3-8,13H,1-2H3
• InChIKey: KXMBKWZKMWJTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyano(3,4-dimethoxyphenyl)methyl]-6-fluorobenzonitrile
• IUPAC Traditional name: 2-[cyano(3,4-dimethoxyphenyl)methyl]-6-fluorobenzonitrile
• Synonyms: 2-(2-Cyano-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)acetonitrile 97%; 2-[Cyano(3,4-dimethoxyphenyl)methyl]-6-fluorobenzenecarbonitrile

Database IDs

• MDL Number: MFCD00231998
• PubChem SID: 162046841
• PubChem CID: 2773930

CALCULATED PROPERTIES

• Acid pKa: 10.498715
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0291846
• LogD (pH = 7.4): 3.0288432
• Log P: 3.0291889
• Molar Refractivity: 79.8788 cm^3
• Polarizability: 29.981794 Å^3
• Polar Surface Area: 66.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 161 °C; 160-161°C

Safety Information

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

Product Information

• Purity: >95%