{2-[3,5-bis(trifluoromethyl)phenyl]ethynyl}trimethylsilane

• ChemBase ID: 139615
• Molecular Formular: C13H12F6Si
• Molecular Mass: 310.3102992
• Monoisotopic Mass: 310.06124624
• SMILES: C[Si](C)(C)C#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(C#C[Si](C)(C)C)cc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C13H12F6Si/c1-20(2,3)5-4-9-6-10(12(14,15)16)8-11(7-9)13(17,18)19/h6-8H,1-3H3
• InChIKey: SKOOLTNOOKPCAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3,5-bis(trifluoromethyl)phenyl]ethynyl}trimethylsilane
• IUPAC Traditional name: {2-[3,5-bis(trifluoromethyl)phenyl]ethynyl}trimethylsilane
• Synonyms: (3,5-Bis(trifluoromethyl)phenylethynyl)trimethylsilane; (3,5-双(三氟甲基)苯乙炔基)三甲基硅烷

Database IDs

• CAS Number: 618092-28-7
• MDL Number: MFCD03095012
• PubChem SID: 162233863; 24881719
• PubChem CID: 4380504

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.8114
• LogD (pH = 7.4): 5.8114
• Log P: 5.8114
• Molar Refractivity: 58.242 cm^3
• Polarizability: 23.81802 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 43-47 °C(lit.)
• Flash Point: 185 °F; 85 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CF3)2C6H3C≡CSi(CH3)3

DETAILS

Sigma Aldrich - 597805

Packaging
5 g in glass bottle