3-[2-(trimethylsilyl)ethynyl]benzaldehyde

• ChemBase ID: 73417
• Molecular Formular: C12H14OSi
• Molecular Mass: 202.32446
• Monoisotopic Mass: 202.0813916
• SMILES: [Si](C#Cc1cc(ccc1)C=O)(C)(C)C
• Canonical SMILES: O=Cc1cccc(c1)C#C[Si](C)(C)C
• InChI: InChI=1S/C12H14OSi/c1-14(2,3)8-7-11-5-4-6-12(9-11)10-13/h4-6,9-10H,1-3H3
• InChIKey: UPZYBRHQVJTPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trimethylsilyl)ethynyl]benzaldehyde
• IUPAC Traditional name: 3-[2-(trimethylsilyl)ethynyl]benzaldehyde
• Synonyms: 3-(Trimethylsilyl)ethynylbenzaldehyde; 3-(Trimethylsilyl)ethynylbenzaldehyde; 3-(三甲基硅基)乙炔基苯甲醛

Database IDs

• CAS Number: 77123-55-8
• MDL Number: MFCD06245348
• PubChem SID: 162038337
• PubChem CID: 2771642

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7213
• LogD (pH = 7.4): 3.7213
• Log P: 3.7213
• Molar Refractivity: 52.8786 cm^3
• Polarizability: 23.262053 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.962 g/mL at 25 °C
• Refractive Index: n20/D 1.547

Safety Information

• Storage Warning: Toxic/Flammable
• 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
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H14OSi

DETAILS

Sigma Aldrich - 709727

Packaging
250 mg in glass bottle