3-(trimethylsilyl)prop-2-ynoic acid

• ChemBase ID: 146288
• Molecular Formular: C6H10O2Si
• Molecular Mass: 142.2279
• Monoisotopic Mass: 142.04500609
• SMILES: C[Si](C)(C)C#CC(=O)O
• Canonical SMILES: OC(=O)C#C[Si](C)(C)C
• InChI: InChI=1S/C6H10O2Si/c1-9(2,3)5-4-6(7)8/h1-3H3,(H,7,8)
• InChIKey: IPEATTYBFBRNEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trimethylsilyl)prop-2-ynoic acid
• IUPAC Traditional name: 3-(trimethylsilyl)prop-2-ynoic acid
• Synonyms: 3-(Trimethylsilyl)propiolic acid; 3-(Trimethylsilyl)propynoic acid; 3-三甲硅基丙炔酸; 3-(三甲基硅基)丙炔酸

Database IDs

• CAS Number: 5683-31-8
• MDL Number: MFCD00190216
• Beilstein Number: 1755674
• PubChem SID: 24889729; 24865196; 162240486
• PubChem CID: 2760863

CALCULATED PROPERTIES

• Acid pKa: 2.9621258
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44916707
• LogD (pH = 7.4): -1.5511668
• Log P: 2.0598
• Molar Refractivity: 30.8483 cm^3
• Polarizability: 14.164767 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~40 °C; 47-49 °C(lit.)
• Boiling Point: 105-110 °C/10 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC); 98%
• Grade: technical
• Linear Formula: (CH3)3SiC≡CCO2H

DETAILS

Sigma Aldrich - 403482

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 92796

Caution
may discolor to yellow on storage