[2-(4-chlorophenyl)ethynyl]trimethylsilane

• ChemBase ID: 64784
• Molecular Formular: C11H13ClSi
• Molecular Mass: 208.75942
• Monoisotopic Mass: 208.04750463
• SMILES: c1c(ccc(c1)C#C[Si](C)(C)C)Cl
• Canonical SMILES: Clc1ccc(cc1)C#C[Si](C)(C)C
• InChI: InChI=1S/C11H13ClSi/c1-13(2,3)9-8-10-4-6-11(12)7-5-10/h4-7H,1-3H3
• InChIKey: HVIHXUCWKNRJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chlorophenyl)ethynyl]trimethylsilane
• IUPAC Traditional name: [2-(4-chlorophenyl)ethynyl]trimethylsilane
• Synonyms: (4-Chlorophenylethynyl)trimethylsilane; (4-Chlorophenylethynyl)trimethylsilane; (4-氯苯乙炔基)三甲基硅烷

Database IDs

• CAS Number: 78704-49-1
• MDL Number: MFCD03427267
• PubChem SID: 24880100; 162030523
• PubChem CID: 3337298

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5638
• LogD (pH = 7.4): 4.5638
• Log P: 4.5638
• Molar Refractivity: 51.0994 cm^3
• Polarizability: 23.21933 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C(lit.)
• Flash Point: 104 °C; 219.2 °F

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H4ClC≡CSi(CH3)3

DETAILS

Sigma Aldrich - 563447

Packaging
5 g in glass bottle