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1-Chloromethyl-1-(3-phenylpropoxy)-1-silacyclohexane

PubChem CID
616203
Structure
1-Chloromethyl-1-(3-phenylpropoxy)-1-silacyclohexane_small.png
1-Chloromethyl-1-(3-phenylpropoxy)-1-silacyclohexane_3D_Structure.png
Molecular Formula
Synonyms
  • 1-Chloromethyl-1-(3-phenylpropoxy)-1-silacyclohexane
  • NIDWQJWOEVTRTI-UHFFFAOYSA-N
  • 1-(Chloromethyl)-1-(3-phenylpropoxy)silinane #
Molecular Weight
282.88 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-Chloromethyl-1-(3-phenylpropoxy)-1-silacyclohexane.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(chloromethyl)-1-(3-phenylpropoxy)silinane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C15H23ClOSi/c16-14-18(12-5-2-6-13-18)17-11-7-10-15-8-3-1-4-9-15/h1,3-4,8-9H,2,5-7,10-14H2
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

NIDWQJWOEVTRTI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1CC[Si](CC1)(CCl)OCCCC2=CC=CC=C2
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C15H23ClOSi
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
282.88 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
282.1206696 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
282.1206696 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
9.2Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
223
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
Yes
Reference
Computed by PubChem (release 2021.05.07)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
279435
Library
Main library
Total Peaks
102
m/z Top Peak
233
m/z 2nd Highest
118
m/z 3rd Highest
91
Thumbnail
Thumbnail

6 Information Sources

  1. 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
    1-Chloromethyl-1-(3-phenylpropoxy)-1-silacyclohexane
    http://www.nist.gov/srd/nist1a.cfm
  2. PubChem
CONTENTS