1-chloro-4-(trimethylsilyl)but-3-yn-2-one

• ChemBase ID: 248766
• Molecular Formular: C7H11ClOSi
• Molecular Mass: 174.70014
• Monoisotopic Mass: 174.02676918
• SMILES: C(#C[Si](C)(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)C#C[Si](C)(C)C
• InChI: InChI=1S/C7H11ClOSi/c1-10(2,3)5-4-7(9)6-8/h6H2,1-3H3
• InChIKey: YNHLTRNOGXIHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(trimethylsilyl)but-3-yn-2-one
• IUPAC Traditional name: 1-chloro-4-(trimethylsilyl)but-3-yn-2-one
• Synonyms: 1-chloro-4-(trimethylsilyl)but-3-yn-2-one

Database IDs

• MDL Number: MFCD01862797
• PubChem SID: 164304676
• PubChem CID: 11030334

CALCULATED PROPERTIES

• Acid pKa: 16.9757
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1981
• LogD (pH = 7.4): 3.1981
• Log P: 3.1981
• Molar Refractivity: 39.1526 cm^3
• Polarizability: 17.383087 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.967

Product Information

• Purity: 95%