2-[2-(trimethylsilyl)ethynyl]benzonitrile

• ChemBase ID: 87564
• Molecular Formular: C12H13NSi
• Molecular Mass: 199.32382
• Monoisotopic Mass: 199.08172595
• SMILES: N#Cc1c(cccc1)C#C[Si](C)(C)C
• Canonical SMILES: N#Cc1ccccc1C#C[Si](C)(C)C
• InChI: InChI=1S/C12H13NSi/c1-14(2,3)9-8-11-6-4-5-7-12(11)10-13/h4-7H,1-3H3
• InChIKey: OSJJQDZTHSMKBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trimethylsilyl)ethynyl]benzonitrile
• IUPAC Traditional name: 2-[2-(trimethylsilyl)ethynyl]benzonitrile
• Synonyms: [(2-Cyanophenyl)ethynyl]trimethylsilane; 2-[(Trimethylsilyl)ethynyl]benzonitrile 98%

Database IDs

• CAS Number: 97308-62-8
• MDL Number: MFCD09260485
• PubChem SID: 162074604
• PubChem CID: 13659727

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8608
• LogD (pH = 7.4): 3.8608
• Log P: 3.8608
• Molar Refractivity: 52.0162 cm^3
• Polarizability: 23.209862 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/0.03mm

Safety Information

• Storage Warning: Flammable/Harmful/Irritant/Air Sensitive/Store under Argon