4-[2-(trimethylsilyl)ethynyl]benzoic acid

• ChemBase ID: 92069
• Molecular Formular: C12H14O2Si
• Molecular Mass: 218.32386
• Monoisotopic Mass: 218.07630622
• SMILES: [Si](C#Cc1ccc(cc1)C(=O)O)(C)(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C#C[Si](C)(C)C
• InChI: InChI=1S/C12H14O2Si/c1-15(2,3)9-8-10-4-6-11(7-5-10)12(13)14/h4-7H,1-3H3,(H,13,14)
• InChIKey: GUFYYXWHDBOLBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(trimethylsilyl)ethynyl]benzoic acid
• IUPAC Traditional name: 4-[2-(trimethylsilyl)ethynyl]benzoic acid
• Synonyms: (4-Carboxyphenylethynyl)trimethylsilane; 4-[(Trimethylsilyl)ethynyl]benzoic acid; 4-((Trimethylsilyl)ethynyl)benzoic acid; (4-羧基苯基乙炔基)三甲基硅烷; 4-[(三甲基硅基)乙炔基]苯甲酸

Database IDs

• CAS Number: 16116-80-6
• MDL Number: MFCD06203324
• PubChem SID: 162078767
• PubChem CID: 13628190

CALCULATED PROPERTIES

• Acid pKa: 4.2378087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2780416
• LogD (pH = 7.4): 0.5140954
• Log P: 3.5617
• Molar Refractivity: 53.5508 cm^3
• Polarizability: 23.682367 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-158 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C12H14O2Si

DETAILS

Sigma Aldrich - 686379

Packaging
1, 5 g in glass bottle