CAS 40230-93-1 1-[(Trimethylsilyl)ethynyl]-3-(trifluoromethyl)benzene (HCID 4281885)

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Basic information

CAS: 40230-93-1
Standard SMILES: C[Si](C)(C)C#Cc1cccc(C(F)(F)F)c1
InChIKey: LHWMUAXYSGPPIX-UHFFFAOYSA-N
Molecular formula: C12H13F3Si
Average molar mass: 242.31 g/mol
Monoisotopic mass: 242.07386161

Names & identifiers

Preferred name: 1-[(Trimethylsilyl)ethynyl]-3-(trifluoromethyl)benzene
IUPAC: trimethyl-[2-[3-(trifluoromethyl)phenyl]ethynyl]silane
English name: 1-((Trimethylsilyl)ethynyl)-3-trifluoro&
Molecular formula: C12H13F3Si
Molecular weight: 242.31

Names & synonyms

40230-93-11-[(Trimethylsilyl)ethynyl]-3-(trifluoromethyl)benzeneTrimethyl-[2-[3-(trifluoromethyl)phenyl]ethynyl]silanetrimethyl((3-(trifluoromethyl)phenyl)ethynyl)silaneTrimethyl[[3-(trifluoromethyl)phenyl]ethynyl]silaneTrimethyl{[3-(trifluoromethyl)phenyl]ethynyl}silaneSCHEMBL1477351SCHEMBL28812482DTXSID40401537MFCD03701551AKOS015889146SY363751

Show more names

1-((Trimethylsilyl)ethynyl)-3-trifluoro&TRIMETHYL-(3-TRIFLUOROMETHYL-PHENYLETHYNYL)-SILANE1-(Trifluoromethyl)-3-[2-(trimethylsilyl)ethynyl]benzene1-(3'-trifluoromethylphenyl)-2-(trimethylsilyl)acetylene1-[(Trimethylsilyl)ethynyl]-3-(trifluoromethyl)benzene 98%1-[(Trimethylsilyl)ethynyl]-3-(trifluoromethyl)benzene 98%Benzene, 1-(trifluoromethyl)-3-[2-(trimethylsilyl)ethynyl]-

Trimethyl-(3-trifluoromethylphenylethynyl)-silane1-[(Trimethylsilyl)ethynyl]-3-(trifluoromethyl)benzene, 98%

Properties

Computed structural properties

Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 300

Physicochemical properties

Boiling point: 50 · 50-52 °C0.5 mm Hg(lit.)
Density: 1.036 g/mL · 1.036 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4760(lit.)
Flash point: 185 °F · 185 °F
InChI: 1S/C12H13F3Si/c1-16(2,3)8-7-10-5-4-6-11(9-10)12(13,14)15/h4-6,9H,1-3H3
InChIKey: LHWMUAXYSGPPIX-UHFFFAOYSA-N
SMILES: C[Si](C)(C)C#Cc1cccc(c1)C(F)(F)F
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Safety Statements: 24 · 24/25
RIDADR: 1993 · NA 1993 / PGIII
WGK Germany: 3 · 3
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
ridadr: NA 1993 / PGIII
safety_code: 24/25
Storage Class: 10 - Combustible liquids