2-[2-(trimethylsilyl)ethynyl]aniline

• ChemBase ID: 145594
• Molecular Formular: C11H15NSi
• Molecular Mass: 189.329
• Monoisotopic Mass: 189.09737602
• SMILES: C[Si](C)(C)C#Cc1ccccc1N
• Canonical SMILES: Nc1ccccc1C#C[Si](C)(C)C
• InChI: InChI=1S/C11H15NSi/c1-13(2,3)9-8-10-6-4-5-7-11(10)12/h4-7H,12H2,1-3H3
• InChIKey: ISXSBRZDPKQYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103529-16-4
• MDL Number: MFCD02093646
• PubChem SID: 24873414; 162239799
• PubChem CID: 4377953

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2551484
• LogD (pH = 7.4): 3.2625053
• Log P: 3.2626
• Molar Refractivity: 50.995 cm^3
• Polarizability: 22.524347 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120 °C/0.1 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.94 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.564(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3)3SiC≡CC6H4NH2

DETAILS

Sigma Aldrich - 510963

Packaging
5 g in glass bottle