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Bis(trimethylsilyl)carbodiimide

PubChem CID
70473
Structure
Bis(trimethylsilyl)carbodiimide_small.png
Bis(trimethylsilyl)carbodiimide_3D_Structure.png
Molecular Formula
Synonyms
  • Bis(trimethylsilyl)carbodiimide
  • 1000-70-0
  • Carbodiimide, bis(trimethylsilyl)-
  • Silanamine, N,N'-methanetetraylbis[1,1,1-trimethyl-
  • 1,3-Bis(trimethylsilyl)carbodiimide
Molecular Weight
186.40 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Bis(trimethylsilyl)carbodiimide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C7H18N2Si2/c1-10(2,3)8-7-9-11(4,5)6/h1-6H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.2 InChIKey

KSVMTHKYDGMXFJ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 SMILES

C[Si](C)(C)N=C=N[Si](C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C7H18N2Si2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
186.40 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
186.10085165 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
186.10085165 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
24.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
156
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
No
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Semi-standard non-polar
964

3.3 SpringerMaterials Properties

4 Spectral Information

4.1 1D NMR Spectra

1D NMR Spectra

4.1.1 1H NMR Spectra

Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
344338
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

1 of 2
Instrument Name
Bruker WH-90
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
344338
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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Thumbnail

4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 4
View All
NIST Number
74956
Library
Main library
Total Peaks
34
m/z Top Peak
171
m/z 2nd Highest
172
m/z 3rd Highest
73
Thumbnail
Thumbnail
2 of 4
View All
NIST Number
150487
Library
Replicate library
Total Peaks
114
m/z Top Peak
171
m/z 2nd Highest
73
m/z 3rd Highest
172
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4.3 IR Spectra

4.3.1 FTIR Spectra

1 of 2
Instrument Name
Bruker Tensor 27 FT-IR
Technique
Neat
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
Acros Organics
Catalog Number
375130010
Lot Number
A0330630
Copyright
Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Technique
Neat
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Aldrich
Catalog Number
344338
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.3.2 ATR-IR Spectra

1 of 2
Instrument Name
Bruker Tensor 27 FT-IR
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
Acros Organics
Catalog Number
375130010
Lot Number
A0330630
Copyright
Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Source of Sample
Aldrich
Catalog Number
344338
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.4 Raman Spectra

Instrument Name
Bruker MultiRAM Stand Alone FT-Raman Spectrometer
Technique
FT-Raman
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
Acros Organics
Catalog Number
375130010
Lot Number
A0330630
Copyright
Copyright © 2017-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Use and Manufacturing

7.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
Silanamine, N,N'-methanetetraylbis[1,1,1-trimethyl-: ACTIVE

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 GHS Classification

Pictogram(s)
Flammable
Irritant
Signal
Danger
GHS Hazard Statements

H225 (86.4%): Highly Flammable liquid and vapor [Danger Flammable liquids]

H226 (13.6%): Flammable liquid and vapor [Warning Flammable liquids]

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

8.1.2 Hazard Classes and Categories

Flam. Liq. 2 (86.4%)

Flam. Liq. 3 (13.6%)

Acute Tox. 4 (100%)

Skin Irrit. 2 (100%)

Eye Irrit. 2 (100%)

STOT SE 3 (97.7%)

9 Toxicity

9.1 Toxicological Information

9.1.1 Acute Effects

10 Literature

10.1 Consolidated References

10.2 Springer Nature References

10.3 Thieme References

10.4 Wiley References

10.5 Chemical Co-Occurrences in Literature

11 Patents

11.1 Depositor-Supplied Patent Identifiers

11.2 WIPO PATENTSCOPE

11.3 Chemical Co-Occurrences in Patents

11.4 Chemical-Disease Co-Occurrences in Patents

11.5 Chemical-Gene Co-Occurrences in Patents

12 Classification

12.1 ChemIDplus

12.2 UN GHS Classification

12.3 NORMAN Suspect List Exchange Classification

12.4 EPA DSSTox Classification

12.5 EPA TSCA and CDR Classification

12.6 EPA Substance Registry Services Tree

12.7 MolGenie Organic Chemistry Ontology

13 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    Silanamine, N,N'-methanetetraylbis[1,1,1-trimethyl-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    Silanamine, N,N'-methanetetraylbis[1,1,1-trimethyl-
    https://comptox.epa.gov/dashboard/DTXSID0061379
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    N,N'-methanetetraylbis[1,1,1-trimethylsilylamine]
    https://echa.europa.eu/substance-information/-/substanceinfo/100.012.430
    N,N'-methanetetraylbis[1,1,1-trimethylsilylamine] (EC: 213-673-2)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/78068
  6. Japan Chemical Substance Dictionary (Nikkaji)
  7. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Silanamine, N,N'-methanetetraylbis[1,1,1-trimethyl-
    http://www.nist.gov/srd/nist1a.cfm
  8. SpectraBase
    SILANAMINE, N,N'-METHANETETRAYLBIS[1,1,1-TRIMETHYL-
    https://spectrabase.com/spectrum/5q4rKSZA4VK
    Di(Trimethylsilyl)carbodiimide
    https://spectrabase.com/spectrum/JEphZA7UCsy
    Bis-trimethylsilyl-carbodiimide
    https://spectrabase.com/spectrum/AGKUqFTe4pH
    Bis(trimethylsilyl)carbodiimide
    https://spectrabase.com/spectrum/D8aytSwTlE9
    Bis(trimethylsilyl)carbodiimide
    https://spectrabase.com/spectrum/70IjK6jN6XH
    Bis(trimethylsilyl)carbodiimide
    https://spectrabase.com/spectrum/7omfRSj3p6
    Bis(trimethylsilyl)carbodiimide
    https://spectrabase.com/spectrum/DZrwVEgCurl
    Bis(trimethylsilyl)carbodiimide
    https://spectrabase.com/spectrum/IcEnmR8goxh
    Bis(trimethylsilyl)carbodiimide
    https://spectrabase.com/spectrum/JvUCMTWiH1e
    Bis(trimethylsilyl)carbodiimide
    https://spectrabase.com/spectrum/1PpiMMLB35Z
  9. NMRShiftDB
  10. Springer Nature
  11. SpringerMaterials
  12. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  13. Wikidata
    Bis(trimethylsilyl)carbodiimide
    https://www.wikidata.org/wiki/Q55646261
  14. Wiley
  15. PubChem
  16. GHS Classification (UNECE)
  17. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  18. EPA Substance Registry Services
  19. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  20. PATENTSCOPE (WIPO)
CONTENTS