Basic information
- Standard SMILES
C#C[Si](C)(C)C- InChIKey
CWMFRHBXRUITQE-UHFFFAOYSA-N- Molecular formula
- C5H10Si
- Average molar mass
- 98.22 g/mol
- Monoisotopic mass
- 98.05517685
Names & identifiers
- Preferred name
- Trimethylsilylacetylene
- IUPAC
- ethynyl(trimethyl)silane
- English name
- Trimethylsilylacetylene
- Molecular formula
- C5H10Si
- Molecular weight
- 98.22
Names & synonyms
Show more names
Database identifiers
- CAS
1066-54-2、7299-46-9- PubChem CID
- 66111
- DTXSID
DTXSID7061435- EC Number
- 213-919-9、685-813-4
- Nikkaji
- J209.060K
Properties
Computed structural properties
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 77.8
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 0 °C · >0°C
- Boiling point
- 53 °C · 53 °C(lit.)
- Density
- 0.695 g/mL · 0.695 g/mL at 25 °C(lit.)
- vapor pressure
- 4.18 psi · 4.18 psi ( 20 °C)
- refractive index
- 20 · n20/D 1.388(lit.)
- Flash point
- 30 °F · <−30 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- Miscible with organic solvents.
- form
- liquid
- color
- colorless
- Specific Gravity
- 0.695 · 0.695
- Water Solubility
- reacts
- Hydrolytic Sensitivity
- 4 · 4: no reaction with water under neutral conditions
- BRN
- 906752 · 906752
- InChI
- 1S/C5H10Si/c1-5-6(2,3)4/h1H,2-4H3
- InChIKey
- CWMFRHBXRUITQE-UHFFFAOYSA-N
- SMILES
- C[Si](C)(C)C#C
- CAS DataBase Reference
- 1066 · 1066-54-2(CAS DataBase Reference)
- NIST Chemistry Reference
- (Trimethylsilyl)acetylene(1066-54-2)
- EPA Substance Registry System
- Trimethylsilylacetylene (1066-54-2)
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H315-H319
- Precautionary statements
- 210 · P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
- PPE
- Faceshields, Gloves, Goggles
- Hazard Codes
- F,Xi
- Risk Statements
- 11 · 11-36/37/38
- Safety Statements
- 16 · 16-26-36
- RIDADR
- 1993 · UN 1993 3/PG 2
- WGK Germany
- -
- Hazard Note
- Flammable/Irritant
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29310095 · 29310095
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (72.1%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 86 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Hazard information
Regulatory Information
Status: Active Update: 02-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33552
Trimethylsilylacetylene: HSNO Approval: HSR006727 Approved with controls
Hazard Classes and Categories
Flam. Liq. 2 (72.1%)
Flam. Liq. 2 (100%)
CSL Reaction Information
CSL00196
(Trimethylsilyl)acetylene + Acetone + Oxygen
"We would like to report an explosion that occurred in our laboratory last year while performing an oxidative coupling of trimethylsilylacetylene (TMSA) in a Glaser-Hay reaction. The explosion ruptured the 2-L reaction flask and seriously injured a researcher. This reaction has been routinely used in our and many other laboratories to prepare 1,4-bis(trimethylsilyl)butadiyne-1,3 on a large scale (>100 g), and no dangerous or unusual behavior was previously noted. The procedure involves purging oxygen through a solution of TMSA in acetone in the presence of a copper(I) chloride:tetramethylethylenediamine complex catalyst at room temperature as described by Andrew B. Holmes et al. (Org. Syntheses 1993, Coll. Vol. 8, 63). The authors of the procedure recommend a safety shield as a general precaution while working with flammable materials in the atmosphere of oxygen, although no hazard was ever encountered. In this incident, the explosion occurred as soon as we started adding the solution of catalyst in acetone to the reaction. We have consulted with the pioneer of this reaction (Allan S. Hay) and the submitting author of the procedure (Holmes) and considered various scenarios to explain the explosion. Ignition of acetone/TMSA vapor by the external sources was hardly possible as the flask was well sealed and the outgoing gases were passed through a dry-ice condenser (lowering the vapor pressure below the explosive concentration) and brought to the back side of the fume hood through a 1-meter hose. The reaction temperature (5 ºC) was noted by the researcher a few seconds before the explosion, thus ruling out unexpected reaction exothermy. The autoignition of the vapor on a hot stirring adapter (possibly heated by rotation-induced friction) was refuted, because joint lubrication was checked before setting up the experiment, and it would have required achieving an unrealistic temperature of greater than 300 ºC. Also, the explosion occurred upon adding the first few drops of copper catalyst, which makes crystallization of the explosive intermediate—copper bis(trimethylsilylacetylide)—highly improbable. We speculate that a discharge of static electricity between the syringe needle and the digital thermometer inside the flask is the most likely cause of this explosion. A digital thermometer connected to a stirring hot plate (IKA) was used in the reaction, and a plastic syringe with a long metal needle was introduced through the same neck. An induced static voltage on the syringe through friction from handling (often observed in Montreal winter indoors while walking or even simply sitting) could then cause a sufficient differential potential on the needle for a discharge spark to occur close to the metallic body of the digital thermometer. The oxygen-rich atmosphere lowers the ignition energy and makes even a weak spark sufficient to cause a fire. The incident emphasizes once more the potential danger of mixing oxygen gas with flammable solvents or reagents. More important, introducing two conductors into a flask brings a risk of static electricity discharge between the conductors, which is dangerous whenever a flammable solvent is used without inert gas. As wired metal-gauge digital thermometers are used more often in synthetic practice, precautions must be taken to avoid their contact with other metallic (conducting) parts inside the reaction flasks." (reprint of the full-text)
Explosive
Large (>100g)
Oxidation
Safety data
- PPE
- Faceshields, Gloves, Goggles
- wgk
- -
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29310095
- risk_code
- 11-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xi
- hazard_note
- Flammable/Irritant
- safety_code
- 16-26-36
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H225-H315-H319
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2
- Precautionary statements
- P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Applications
UsesEthynyltrimethylsilane was used in: microwave-assisted, one-pot, three-step Sonogashira cross-coupling-desilylation-cycloaddition reaction for the preparation of 1,4-disubstituted 1,2,3-triazoles synthesis of poly(ethynyltrimethylsilane) containing Pd (II) coordination sites pyrazole synthesis via 1,3-dipolar cycloaddition of diazo compounds to acetylenes
UsesTrimethylsilylacetylene is a valuable reagent used in ethynylation by palladium(0)-catalyzed coupling/condensation with aryl and vinyl halides and triflates, or by nucleophilic attack of the corresponding acetylide on electrophilic centers; reacts with alkyl iodides, tin hydrides,6 and dichloroketene in a regioselective and stereoselective manner, participating in the following synthesis reactions: Ethynylations, Palladium(0)-Catalyzed Coupling Reactions,Reaction of Trimethylsilylacetylides with Electrophiles, Radical-Initiated and Transition Metal-Catalyzed Additions, Cycloaddition Reactions, Ethynylations, Cycloaddition Reactions, Further Transformations etc.
Uses(Trimethylsilyl)acetylene is used in the preparation of trimethylsilanyl-propiolic acid ethyl ester by reacting with carbonochloridic acid ethyl ester as well as in the synthesis of iodoalkenes by radical addition of perfluoroalkyl iodides. It is used as a nucleophile in Friedel-Crafts type acylations and alkylations reactions, as a ligand in organometallic chemistry and an useful reagent in cycloaddition reactions. It acts as a precursor to lithium trimethylsilylacetylide It finds application in the synthesis of (±)-estrone.
General DescriptionLaser-induced polymerization of gaseous ethynyltrimethylsilane was used for efficient chemical vapour deposition of polycarbosilane films. Ethynyltrimethylsilane acts as substrate for nickel-catalyzed cross-coupling with benzonitriles.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Related reactions
Linked notes
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