N-(2-Chlorobenzylidene)-4-fluoroaniline - ≥95% , CAS No.75020-01-8

CAS: 75020-01-8 Cat. No.: N337977 Molecular Weight: 233.67 EC Number: 621-592-2

GRADE & PURITY ≥95%

Synonyms

N-(2-Chlorobenzylidene)-4-fluoroaniline | (E)-1-(2-Chlorophenyl)-N-(4-fluorophenyl)methanimine | 1-(2-CHLOROPHENYL)-N-(4-FLUOROPHENYL)METHANIMINE | N-(2-Chlorobenzylidene)-4-fluoroaniline, 97% | SCHEMBL11404058 | DTXSID40584576

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

N-(2-Chlorobenzylidene)-4-fluoroaniline | (E)-1-(2-Chlorophenyl)-N-(4-fluorophenyl)methanimine | 1-(2-CHLOROPHENYL)-N-(4-FLUOROPHENYL)METHANIMINE | N-(2-Chlorobenzylidene)-4-fluoroaniline, 97% | SCHEMBL11404058 | DTXSID40584576

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488199260
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199260
• Canonical Smiles: C1=CC=C(C(=C1)C=NC2=CC=C(C=C2)F)Cl
• IUPAC Name: 1-(2-chlorophenyl)-N-(4-fluorophenyl)methanimine
• InChIKey: ATANUIRVTSYJNM-UHFFFAOYSA-N
• INCHI: 1S/C13H9ClFN/c14-13-4-2-1-3-10(13)9-16-12-7-5-11(15)6-8-12/h1-9H
• Isomeric SMILES: C1=CC=C(C(=C1)C=NC2=CC=C(C=C2)F)Cl
• WGK Germany: 3
• Molecular Weight: 233.67
• Reaxy-Rn: 6504607
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6504607&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Chlorobenzenes Aryl fluorides Aryl chlorides Shiff bases Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Chlorobenzene - Aryl halide - Aryl fluoride - Aryl chloride - Shiff base - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Aldimine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Imine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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

Associated Targets(Human)

CCRF-CEM (65223 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

L1210 (27553 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 233.670 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 233.041 Da
• Monoisotopic Mass: 233.041 Da
• Topological Polar Surface Area: 12.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 236.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1