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Phosphinous chloride, tert-butylisopropyl-

PubChem CID
545208
Structure
Phosphinous chloride, tert-butylisopropyl-_small.png
Phosphinous chloride, tert-butylisopropyl-_3D_Structure.png
Molecular Formula
Synonyms
  • SCHEMBL15285785
  • YVKVTJOGCQXWKV-UHFFFAOYSA-N
  • tert-Butyl(propyl)phosphinous chloride #
  • Phosphinous chloride, tert-butylisopropyl-
Molecular Weight
166.63 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
Phosphinous chloride, tert-butylisopropyl-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl-chloro-propylphosphane
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C7H16ClP/c1-5-6-9(8)7(2,3)4/h5-6H2,1-4H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

YVKVTJOGCQXWKV-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCP(C(C)(C)C)Cl
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C7H16ClP
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
166.63 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
166.0678152 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
166.0678152 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
0Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
9
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
75.5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
1
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 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
60932
Library
Main library
Total Peaks
87
m/z Top Peak
57
m/z 2nd Highest
41
m/z 3rd Highest
29
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
HE-1982-0-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

7 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
    Phosphinous chloride, tert-butylisopropyl-
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    tert-Butyl(propyl)phosphinous chloride
    https://spectrabase.com/spectrum/14LNr4BRYxo
  3. PubChem
  4. PATENTSCOPE (WIPO)
CONTENTS