3,4-Dichloro-N-[(diphenylphosphoryl)(fur-2-yl)methyl]aniline - ≥95% , CAS No.680212-11-7

CAS: 680212-11-7 Cat. No.: D334703 Molecular Weight: 442.3 PubChem CID: 2779472

GRADE & PURITY ≥95%

Synonyms

DTXSID70381454 | AG-G-59009 | N1-[(DIPHENYLPHOSPHORYL)(2-FURYL)METHYL]-3,4-DICHLOROANILINE | AKOS027430483 | (((3,4-Dichlorophenyl)amino)(furan-2-yl)methyl)diphenylphosphine oxide | 3,4-dichloro-N-[diphenylphosphoryl(furan-2-yl)methyl]aniline | N1-[(Diphe

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID70381454 | AG-G-59009 | N1-[(DIPHENYLPHOSPHORYL)(2-FURYL)METHYL]-3, 4-DICHLOROANILINE | AKOS027430483 | (((3, 4-Dichlorophenyl)amino)(furan-2-yl)methyl)diphenylphosphine oxide | 3, 4-dichloro-N-[diphenylphosphoryl(furan-2-yl)methyl]aniline | N1-[(Diphe

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488193834
• Canonical Smiles: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C(C3=CC=CO3)NC4=CC(=C(C=C4)Cl)Cl
• IUPAC Name: 3,4-dichloro-N-[diphenylphosphoryl(furan-2-yl)methyl]aniline
• InChIKey: BFMUGRSKTCDICJ-UHFFFAOYSA-N
• INCHI: 1S/C23H18Cl2NO2P/c24-20-14-13-17(16-21(20)25)26-23(22-12-7-15-28-22)29(27,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-16,23,26H
• Isomeric SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C(C3=CC=CO3)NC4=CC(=C(C=C4)Cl)Cl
• PubChem CID: 2779472
• Molecular Weight: 442.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Phenylalkylamines Secondary alkylarylamines Phenylphosphines and derivatives Aryl chlorides Heteroaromatic compounds Furans Oxacyclic compounds Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Phenylalkylamine - Phenylphosphine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Furan - Heteroaromatic compound - Organoheterocyclic compound - Secondary amine - Oxacycle - Hydrocarbon derivative - Organic oxide - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 442.300 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 441.045 Da
• Monoisotopic Mass: 441.045 Da
• Topological Polar Surface Area: 42.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 543.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1