[2-(4-iodophenyl)ethynyl]trimethylsilane

• ChemBase ID: 141899
• Molecular Formular: C11H13ISi
• Molecular Mass: 300.21089
• Monoisotopic Mass: 299.98312495
• SMILES: C[Si](C)(C)C#Cc1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)C#C[Si](C)(C)C
• InChI: InChI=1S/C11H13ISi/c1-13(2,3)9-8-10-4-6-11(12)7-5-10/h4-7H,1-3H3
• InChIKey: WOOFAKCCTQIPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-iodophenyl)ethynyl]trimethylsilane
• IUPAC Traditional name: [2-(4-iodophenyl)ethynyl]trimethylsilane
• Synonyms: (4-Iodophenylethynyl)trimethylsilane; ((4-Iodophenyl)ethynyl)triMethylsilane; (4-碘苯基乙炔)三甲基硅烷

Database IDs

• CAS Number: 134856-58-9
• MDL Number: MFCD04974026
• PubChem SID: 24882663; 162236132
• PubChem CID: 11808725

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0364
• LogD (pH = 7.4): 5.0364
• Log P: 5.0364
• Molar Refractivity: 59.6571 cm^3
• Polarizability: 26.377373 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66-70 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H13ISi

DETAILS

Sigma Aldrich - 640751

Packaging
1, 5 g in glass bottle