methyl 3-(trimethylsilyl)prop-2-ynoate

• ChemBase ID: 296038
• Molecular Formular: C7H12O2Si
• Molecular Mass: 156.25448
• Monoisotopic Mass: 156.06065616
• SMILES: C[Si](C)(C)C#CC(=O)OC
• Canonical SMILES: COC(=O)C#C[Si](C)(C)C
• InChI: InChI=1S/C7H12O2Si/c1-9-7(8)5-6-10(2,3)4/h1-4H3
• InChIKey: XXGHAMBKHIDZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(trimethylsilyl)prop-2-ynoate
• IUPAC Traditional name: methyl 3-(trimethylsilyl)prop-2-ynoate
• Synonyms: Methyl 3-(trimethylsilyl)propynoate; (Trimethylsilyl)propiolic acid methyl ester; Methyl (trimethylsilyl)propiolate; 三甲基硅烷丙炔甲酯

Database IDs

• CAS Number: 42201-71-8
• MDL Number: MFCD04039783
• PubChem SID: 180681569
• PubChem CID: 560731

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7915
• LogD (pH = 7.4): 2.7915
• Log P: 2.7915
• Molar Refractivity: 35.6174 cm^3
• Polarizability: 16.23988 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-75/11mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 7-26-33-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98%