2-[2-(trimethylsilyl)ethynyl]benzaldehyde

• ChemBase ID: 73415
• Molecular Formular: C12H14OSi
• Molecular Mass: 202.32446
• Monoisotopic Mass: 202.0813916
• SMILES: [Si](C#Cc1ccccc1C=O)(C)(C)C
• Canonical SMILES: O=Cc1ccccc1C#C[Si](C)(C)C
• InChI: InChI=1S/C12H14OSi/c1-14(2,3)9-8-11-6-4-5-7-12(11)10-13/h4-7,10H,1-3H3
• InChIKey: IROGCMISRBINQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trimethylsilyl)ethynyl]benzaldehyde
• IUPAC Traditional name: 2-[2-(trimethylsilyl)ethynyl]benzaldehyde
• Synonyms: 4-[(2-Formylphenyl)ethynyl]trimethylsilane; 2-[(Trimethylsilyl)ethynyl]benzaldehyde; 2-[(Trimethylsilyl)ethynyl]benzaldehyde; 2-[(三甲基硅基)乙炔基]苯甲醛

Database IDs

• CAS Number: 77123-58-1
• MDL Number: MFCD04039984
• PubChem SID: 24881288; 162038335
• PubChem CID: 2771641

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: 23.26393 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-53 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3)3SiCCC6H4CHO

DETAILS

Sigma Aldrich - 590614

Packaging
5, 25 g in glass bottle