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2,4-Dichloro-6-[(E)-[(4-nitrophenyl)imino]methyl]phenol

PubChem CID
628296
Structure
2,4-Dichloro-6-[(E)-[(4-nitrophenyl)imino]methyl]phenol_small.png
2,4-Dichloro-6-[(E)-[(4-nitrophenyl)imino]methyl]phenol_3D_Structure.png
Molecular Formula
Synonyms
  • 2,4-dichloro-6-{(E)-[(4-nitrophenyl)imino]methyl}phenol
  • 2,4-DICHLORO-6-[(E)-[(4-NITROPHENYL)IMINO]METHYL]PHENOL
  • LIQSOHWNYVAXTI-FRKPEAEDSA-N
  • STK045935
  • AKOS000482988
Molecular Weight
311.12 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-28
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,4-Dichloro-6-[(E)-[(4-nitrophenyl)imino]methyl]phenol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4-dichloro-6-[(4-nitrophenyl)iminomethyl]phenol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C13H8Cl2N2O3/c14-9-5-8(13(18)12(15)6-9)7-16-10-1-3-11(4-2-10)17(19)20/h1-7,18H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC(=CC=C1N=CC2=C(C(=CC(=C2)Cl)Cl)O)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H8Cl2N2O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
311.12 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
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
309.9911975 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
309.9911975 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
78.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
367
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
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
262134
Library
Main library
Total Peaks
217
m/z Top Peak
310
m/z 2nd Highest
312
m/z 3rd Highest
311
Thumbnail
Thumbnail

6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 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
    Phenol, 2,4-dichloro-6-[[(4-nitrophenyl)imino]methyl]-, (E)-
    http://www.nist.gov/srd/nist1a.cfm
  2. PubChem
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