4'-Chloro-(1,1'-biphenyl)-4-amine - ≥96% , CAS No.135-68-2

CAS: 135-68-2 Cat. No.: C167074 Molecular Weight: 203.67 EC Number: 205-211-3

GRADE & PURITY ≥96%

Synonyms

4-AMINO-4'-CHLORODIPHENYL [MI] | 4'-Chlorobiphenyl-4-ylamine | SCHEMBL1501267 | SB78100 | 4 inverted exclamation mark -Chloro-[1,1 inverted exclamation mark -biphenyl]-4-amine | 4-Biphenylamine, 4'-chloro- | 4'-CHLORO(1,1'-BIPHENYL)-4-AMINE | 4'-CHLORO-BI

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

4-AMINO-4'-CHLORODIPHENYL [MI] | 4'-Chlorobiphenyl-4-ylamine | SCHEMBL1501267 | SB78100 | 4 inverted exclamation mark -Chloro-[1, 1 inverted exclamation mark -biphenyl]-4-amine | 4-Biphenylamine, 4'-chloro- | 4'-CHLORO(1, 1'-BIPHENYL)-4-AMINE | 4'-CHLORO-BI

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC=C(C=C2)Cl)N
• IUPAC Name: 4-(4-chlorophenyl)aniline
• InChIKey: OREQWMWYRYXCDF-UHFFFAOYSA-N
• INCHI: 1S/C12H10ClN/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,14H2
• Isomeric SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)Cl)N
• Molecular Weight: 203.67
• Reaxy-Rn: 2207825
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2207825&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: Aniline and substituted anilines Chlorobenzenes Aryl chlorides Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated biphenyl - Aniline or substituted anilines - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 203.670 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 203.05 Da
• Monoisotopic Mass: 203.05 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 167.000
• 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