3-[2-(trimethylsilyl)ethynyl]benzonitrile

• ChemBase ID: 87579
• Molecular Formular: C12H13NSi
• Molecular Mass: 199.32382
• Monoisotopic Mass: 199.08172595
• SMILES: N#Cc1cc(ccc1)C#C[Si](C)(C)C
• Canonical SMILES: N#Cc1cccc(c1)C#C[Si](C)(C)C
• InChI: InChI=1S/C12H13NSi/c1-14(2,3)8-7-11-5-4-6-12(9-11)10-13/h4-6,9H,1-3H3
• InChIKey: QEZDMZVLNWSJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trimethylsilyl)ethynyl]benzonitrile
• IUPAC Traditional name: 3-[2-(trimethylsilyl)ethynyl]benzonitrile
• Synonyms: 3-[(Trimethylsilyl)ethynyl]benzonitrile 99%; 1-(3-Cyanophenyl)-2-(trimethylsilyl)acetylene; 3-[(Trimethylsilanyl)ethynyl]benzonitrile; 3-[(Trimethylsilyl)ethynyl]benzonitrile; 1-(3-氰基苯基)-2-(三甲基硅基)乙炔; 3-[(三甲基硅烷)乙炔基]苄腈; 3-[(三甲基硅基)乙炔基]苄腈

Database IDs

• CAS Number: 190771-22-3
• MDL Number: MFCD09260494
• PubChem SID: 162074619
• PubChem CID: 22570318

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: 23.207699 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-47 °C; 42-47°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

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

DETAILS

Sigma Aldrich - 683922

Packaging
1 g in glass bottle