4-[2-(trimethylsilyl)ethynyl]benzonitrile

• ChemBase ID: 142382
• Molecular Formular: C12H13NSi
• Molecular Mass: 199.32382
• Monoisotopic Mass: 199.08172595
• SMILES: C[Si](C)(C)C#Cc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C#C[Si](C)(C)C
• InChI: InChI=1S/C12H13NSi/c1-14(2,3)9-8-11-4-6-12(10-13)7-5-11/h4-7H,1-3H3
• InChIKey: WWNSLIBJQBBKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(trimethylsilyl)ethynyl]benzonitrile
• IUPAC Traditional name: 4-[2-(trimethylsilyl)ethynyl]benzonitrile
• Synonyms: 4-[2′-(Trimethylsilyl)ethynyl]benzonitrile; 4-[(Trimethylsilyl)ethynyl]benzonitrile; 4-[2′-(三甲基硅基)乙炔基]苄腈; 4-[(三甲基硅基)乙炔基]苄腈

Database IDs

• CAS Number: 75867-40-2
• MDL Number: MFCD07784408
• PubChem SID: 162236612; 24884351
• PubChem CID: 10488231

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: 23.207218 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-111 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H13NSi

DETAILS

Sigma Aldrich - 658391

Packaging
1, 10 g in glass bottle