4-[2-(trimethylsilyl)ethynyl]aniline

• ChemBase ID: 92070
• Molecular Formular: C11H15NSi
• Molecular Mass: 189.329
• Monoisotopic Mass: 189.09737602
• SMILES: Nc1ccc(cc1)C#C[Si](C)(C)C
• Canonical SMILES: Nc1ccc(cc1)C#C[Si](C)(C)C
• InChI: InChI=1S/C11H15NSi/c1-13(2,3)9-8-10-4-6-11(12)7-5-10/h4-7H,12H2,1-3H3
• InChIKey: CHTZIDLXGXGNMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(trimethylsilyl)ethynyl]aniline
• IUPAC Traditional name: 4-[2-(trimethylsilyl)ethynyl]aniline
• Synonyms: 4-[(Trimethylsilyl)ethynyl]aniline; [(4-Aminophenyl)ethynyl]trimethylsilane; (4-Aminophenyl)(trimethylsilyl)acetylene; 4-((Trimethylsilyl)ethynyl)aniline; 4[(三甲基硅基)乙炔基]苯胺

Database IDs

• CAS Number: 75867-39-9
• MDL Number: MFCD03695479
• PubChem SID: 162078768
• PubChem CID: 11052429

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2349334
• LogD (pH = 7.4): 3.2622404
• Log P: 3.2626
• Molar Refractivity: 50.995 cm^3
• Polarizability: 22.522362 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-98 °C; 94-98°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Irritant/Light Sensitive/Moisture Sensitive/Store under Argon/Keep Cold
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C11H15NSi

DETAILS

Sigma Aldrich - 686360

Packaging
1, 5 g in glass bottle