4-[2-(trimethylsilyl)ethynyl]benzaldehyde

• ChemBase ID: 59378
• Molecular Formular: C12H14OSi
• Molecular Mass: 202.32446
• Monoisotopic Mass: 202.0813916
• SMILES: c1c(ccc(c1)C=O)C#C[Si](C)(C)C
• Canonical SMILES: O=Cc1ccc(cc1)C#C[Si](C)(C)C
• InChI: InChI=1S/C12H14OSi/c1-14(2,3)9-8-11-4-6-12(10-13)7-5-11/h4-7,10H,1-3H3
• InChIKey: UZQDUXAJFTWMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77123-57-0
• MDL Number: MFCD02093765
• PubChem SID: 24874332; 162064141
• PubChem CID: 2771643

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.7213
• Log P: 3.7213
• Molar Refractivity: 52.8786 cm^3
• Polarizability: 23.261862 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7213

PROPERTIES

Physical Property

• Melting Point: 66-70 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Toxic
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3)3SiC≡CC6H4CHO

DETAILS

Sigma Aldrich - 523380

Packaging
5 g in glass bottle