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3989-15-9 molecular structure
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trimethyl[2-(2-methylphenyl)ethynyl]silane

ChemBase ID: 151572
Molecular Formular: C12H16Si
Molecular Mass: 188.34094
Monoisotopic Mass: 188.10212704
SMILES and InChIs

SMILES:
Cc1ccccc1C#C[Si](C)(C)C
Canonical SMILES:
Cc1ccccc1C#C[Si](C)(C)C
InChI:
InChI=1S/C12H16Si/c1-11-7-5-6-8-12(11)9-10-13(2,3)4/h5-8H,1-4H3
InChIKey:
POJCCZAVVWWXNS-UHFFFAOYSA-N

Cite this record

CBID:151572 http://www.chembase.cn/molecule-151572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trimethyl[2-(2-methylphenyl)ethynyl]silane
IUPAC Traditional name
trimethyl[2-(2-methylphenyl)ethynyl]silane
Synonyms
2-[(Trimethylsilyl)ethynyl]toluene
2-[(三甲基硅基)乙炔基]甲苯
CAS Number
3989-15-9
MDL Number
MFCD03427240
PubChem SID
24879897
162245725
PubChem CID
4463281

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
560863 external link Add to cart Please log in.
Data Source Data ID
PubChem 4463281 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.513  LogD (pH = 7.4) 4.513 
Log P 4.513  Molar Refractivity 51.3358 cm3
Polarizability 23.173416 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
50-60 °C/0.5 mmHg(lit.) expand Show data source
Flash Point
194 °F expand Show data source
90 °C expand Show data source
Density
0.880 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5320(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
(CH3)3SiC≡CC6H4CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 560863 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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