4-{cyano[(trimethylsilyl)oxy]methyl}benzonitrile

• ChemBase ID: 247940
• Molecular Formular: C12H14N2OSi
• Molecular Mass: 230.33786
• Monoisotopic Mass: 230.08753961
• SMILES: C(C#N)(O[Si](C)(C)C)c1ccc(C#N)cc1
• Canonical SMILES: N#CC(c1ccc(cc1)C#N)O[Si](C)(C)C
• InChI: InChI=1S/C12H14N2OSi/c1-16(2,3)15-12(9-14)11-6-4-10(8-13)5-7-11/h4-7,12H,1-3H3
• InChIKey: XPXHTAMAYYQTPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{cyano[(trimethylsilyl)oxy]methyl}benzonitrile
• IUPAC Traditional name: 4-{cyano[(trimethylsilyl)oxy]methyl}benzonitrile
• Synonyms: 4-{cyano[(trimethylsilyl)oxy]methyl}benzonitrile

Database IDs

• MDL Number: MFCD16786552
• PubChem SID: 164303850
• PubChem CID: 13352434

CALCULATED PROPERTIES

• Acid pKa: 15.058899
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7359
• LogD (pH = 7.4): 2.7359
• Log P: 2.7359
• Molar Refractivity: 59.5306 cm^3
• Polarizability: 24.823957 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.613

Product Information

• Purity: 95%