4-[3-(dimethylsilyl)prop-1-yn-1-yl]benzaldehyde

• ChemBase ID: 299035
• Molecular Formular: C12H14OSi
• Molecular Mass: 202.32446
• Monoisotopic Mass: 202.0813916
• SMILES: C[SiH](C)CC#Cc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)C#CC[SiH](C)C
• InChI: InChI=1S/C12H14OSi/c1-14(2)9-3-4-11-5-7-12(10-13)8-6-11/h5-8,10,14H,9H2,1-2H3
• InChIKey: OYVZHVZMENQEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylsilyl)prop-1-yn-1-yl]benzaldehyde
• IUPAC Traditional name: 4-[3-(dimethylsilyl)prop-1-yn-1-yl]benzaldehyde
• Synonyms: 4-[(Trimethylsilyl)ethynyl]benzaldehyde

Database IDs

• CAS Number: 77123-57-0
• MDL Number: MFCD02093765
• PubChem SID: 180684566
• PubChem CID: 73996083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0952
• LogD (pH = 7.4): 2.0952
• Log P: 2.0952
• Molar Refractivity: 54.325 cm^3
• Polarizability: 23.261383 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%