[2-(3,5-difluorophenyl)ethynyl]trimethylsilane

• ChemBase ID: 153047
• Molecular Formular: C11H12F2Si
• Molecular Mass: 210.2952864
• Monoisotopic Mass: 210.06763336
• SMILES: C[Si](C)(C)C#Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(C#C[Si](C)(C)C)cc(c1)F
• InChI: InChI=1S/C11H12F2Si/c1-14(2,3)5-4-9-6-10(12)8-11(13)7-9/h6-8H,1-3H3
• InChIKey: SJTKBXIQLYSMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-difluorophenyl)ethynyl]trimethylsilane
• IUPAC Traditional name: [2-(3,5-difluorophenyl)ethynyl]trimethylsilane
• Synonyms: (3,5-Difluorophenylethynyl)trimethylsilane; (3,5-二氟苯基乙炔基)三甲基硅烷

Database IDs

• CAS Number: 445491-09-8
• MDL Number: MFCD04039981
• PubChem SID: 162247187; 24881238
• PubChem CID: 4464151

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3248
• LogD (pH = 7.4): 4.3248
• Log P: 4.3248
• Molar Refractivity: 46.7274 cm^3
• Polarizability: 20.704945 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 200-201 °C(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 0.995 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4920(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%
• Linear Formula: (CH3)3SiC≡CC6H3F2

DETAILS

Sigma Aldrich - 589330

Packaging
5 g in glass bottle