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1118-02-1 molecular structure
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isocyanatotrimethylsilane

ChemBase ID: 150896
Molecular Formular: C4H9NOSi
Molecular Mass: 115.20586
Monoisotopic Mass: 115.04534045
SMILES and InChIs

SMILES:
C[Si](C)(C)N=C=O
Canonical SMILES:
O=C=N[Si](C)(C)C
InChI:
InChI=1S/C4H9NOSi/c1-7(2,3)5-4-6/h1-3H3
InChIKey:
NIZHERJWXFHGGU-UHFFFAOYSA-N

Cite this record

CBID:150896 http://www.chembase.cn/molecule-150896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
isocyanatotrimethylsilane
IUPAC Traditional name
isocyanatotrimethylsilane
Synonyms
Isocyanatotrimethylsilane
(Trimethylsilyl)isocyanate
Trimethylsilyl isocyanate
异氰酸三甲基硅酯
三甲基硅基异氰酸酯
三甲硅烷基异氰酸酯
CAS Number
1118-02-1
EC Number
214-256-8
MDL Number
MFCD00001993
Beilstein Number
1744962
PubChem SID
24855227
162245056
24889718
PubChem CID
70696

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70696 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2439  LogD (pH = 7.4) 1.2439 
Log P 1.2439  Molar Refractivity 24.9818 cm3
Polarizability 11.55376 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-49°C expand Show data source
Boiling Point
90-92 °C(lit.) expand Show data source
90-92°C expand Show data source
Flash Point
-2°C(28°F) expand Show data source
23 °F expand Show data source
-5 °C expand Show data source
Density
0.851 g/mL at 25 °C(lit.) expand Show data source
0.859 expand Show data source
Refractive Index
1.3960 expand Show data source
n20/D 1.396(lit.) expand Show data source
n20/D 1.397 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2478 expand Show data source
UN2478 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-23-36/37/38-42 expand Show data source
11-23-36/37-42 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
9-16-23-26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H319-H331-H334-H335 expand Show data source
H225-H330-H315-H319-H335-H334 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338-P311 expand Show data source
P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2478 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95% (GC) expand Show data source
85% expand Show data source
94% expand Show data source
Grade
technical expand Show data source
Impurities
<15% hexamethyldisiloxane expand Show data source
Linear Formula
(CH3)3SiNCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 252646 external link
Application
Conversion of isocyanates to carbodiimides with cyclopentadienyl Fe(CO)2 or -Mn(CO)3 catalysis.1
For the carbamoylation of aromatic hydrocarbons and alcohols.
Packaging
1, 5, 25 g in glass bottle
Sigma Aldrich - 92760 external link
Caution
may become turbid on storage
Other Notes
Versatile reactive organic isocyanate; preparation of primary amines from Grignard reagents or from organo-lithiums1,2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Convenient protected form of "HNCO". For reactions of isocyanates, see Appendix 3. Reaction with Grignard reagents leads to primary carboxamides: Tetrahedron Lett., 981 (1975).
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PATENTS

PATENTS

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INTERNET

INTERNET

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