methyl 2-hydroxy-5-[2-(trimethylsilyl)ethynyl]benzoate

• ChemBase ID: 50680
• Molecular Formular: C13H16O3Si
• Molecular Mass: 248.34984
• Monoisotopic Mass: 248.0868709
• SMILES: c1(C(=O)OC)c(ccc(C#C[Si](C)(C)C)c1)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)C#C[Si](C)(C)C
• InChI: InChI=1S/C13H16O3Si/c1-16-13(15)11-9-10(5-6-12(11)14)7-8-17(2,3)4/h5-6,9,14H,1-4H3
• InChIKey: SVSDOLBGZNROSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-[2-(trimethylsilyl)ethynyl]benzoate
• IUPAC Traditional name: methyl 2-hydroxy-5-[2-(trimethylsilyl)ethynyl]benzoate
• Synonyms: Methyl 2-hydroxy-5-[2-(trimethylsilyl)ethynyl]-benzenecarboxylate; methyl 2-hydroxy-5-[2-(trimethylsilyl)ethynyl]benzenecarboxylate

Database IDs

• CAS Number: 119754-18-6
• MDL Number: MFCD12922681
• PubChem SID: 162055443
• PubChem CID: 19423395

CALCULATED PROPERTIES

• Acid pKa: 9.8984995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.558983
• LogD (pH = 7.4): 4.5576277
• Log P: 4.559
• Molar Refractivity: 60.3008 cm^3
• Polarizability: 26.390623 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%