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3-(Bromomethyl)-2,4-dichloropyridine hydrobromide

PubChem CID
87181103
Structure
3-(Bromomethyl)-2,4-dichloropyridine hydrobromide_small.png
3-(Bromomethyl)-2,4-dichloropyridine hydrobromide_3D_Structure.png
Molecular Formula
Synonyms
  • 3-(bromomethyl)-2,4-dichloropyridine hydrobromide
  • 945543-25-9
  • SCHEMBL959014
  • FNPJMSDPCCLXBI-UHFFFAOYSA-N
  • 3-(bromomethyl)-2,4-dichloropyridinehydrobromide
Molecular Weight
321.82 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-02-12
  • Modify:
    2024-12-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-(Bromomethyl)-2,4-dichloropyridine hydrobromide.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(bromomethyl)-2,4-dichloropyridine;hydrobromide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C6H4BrCl2N.BrH/c7-3-4-5(8)1-2-10-6(4)9;/h1-2H,3H2;1H
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CN=C(C(=C1Cl)CBr)Cl.Br
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C6H5Br2Cl2N
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
321.82 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
320.81453 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
318.81658 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
12.9Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
112
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
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.11.26)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

7 Information Sources

CONTENTS