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Benzenamine, 4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxy-

PubChem CID
13766213
Structure
Benzenamine, 4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxy-_small.png
Benzenamine, 4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxy-_3D_Structure.png
Molecular Formula
Synonyms
  • 106790-31-2
  • Benzenamine, 4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxy-
  • 4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxyaniline
  • AICHIFMREFAQPW-UHFFFAOYSA-N
  • SCHEMBL3313049
Molecular Weight
428.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2007-02-08
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzenamine, 4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxy-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxyaniline
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C23H16N4O5/c1-31-22-12-21(23(32-2)11-20(22)26-15-30)27(18-7-3-16(4-8-18)24-13-28)19-9-5-17(6-10-19)25-14-29/h3-12H,1-2H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

AICHIFMREFAQPW-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

COC1=CC(=C(C=C1N=C=O)OC)N(C2=CC=C(C=C2)N=C=O)C3=CC=C(C=C3)N=C=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C23H16N4O5
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 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
428.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
7.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
428.11206962 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
428.11206962 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
110 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
705
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)

5 Chemical Vendors

6 Use and Manufacturing

6.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
Benzenamine, 4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxy-: INACTIVE
EPA TSCA Regulatory Flag
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

7 Literature

7.1 Consolidated References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Classification

9.1 ChemIDplus

9.2 EPA DSSTox Classification

9.3 EPA TSCA and CDR Classification

9.4 EPA Substance Registry Services Tree

9.5 MolGenie Organic Chemistry Ontology

10 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/
    4-Isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxybenzenamine
    https://commonchemistry.cas.org/detail?cas_rn=106790-31-2
  2. ChemIDplus
    Benzenamine, 4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxy-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0106790312
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    Benzenamine, 4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxy-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    Benzenamine, 4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxy-
    https://comptox.epa.gov/dashboard/DTXSID0073033
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. Wikidata
    Benzenamine, 4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxy-
    https://www.wikidata.org/wiki/Q82001400
  7. PubChem
  8. EPA Substance Registry Services
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  10. PATENTSCOPE (WIPO)
CONTENTS