[4-(4-Chlorophenyl)phenyl]methylamine, HCl - ≥95% , CAS No.410077-96-2

CAS: 410077-96-2 Cat. No.: C184407 Molecular Weight: 254.2 PubChem CID: 17998851

GRADE & PURITY ≥95%

Synonyms

(4'-Chloro-[1,1'-biphenyl]-4-yl)methanaminehydrochloride | 4-(4-chlorophenyl)phenylmethyl amine hcl | (4'-Chloro[1,1'-biphenyl]-4-yl)methanamine hydrochloride, AldrichCPR | AS-45255 | [4-(4-chlorophenyl)phenyl]methylamine hydrochloride | 4-(4-Chlorophenyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(4'-Chloro-[1, 1'-biphenyl]-4-yl)methanaminehydrochloride | 4-(4-chlorophenyl)phenylmethyl amine hcl | (4'-Chloro[1, 1'-biphenyl]-4-yl)methanamine hydrochloride, AldrichCPR | AS-45255 | [4-(4-chlorophenyl)phenyl]methylamine hydrochloride | 4-(4-Chlorophenyl

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CN)C2=CC=C(C=C2)Cl.Cl
• IUPAC Name: [4-(4-chlorophenyl)phenyl]methanamine;hydrochloride
• InChIKey: PUSWBWIRYUMVRE-UHFFFAOYSA-N
• INCHI: 1S/C13H12ClN.ClH/c14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11;/h1-8H,9,15H2;1H
• Isomeric SMILES: C1=CC(=CC=C1CN)C2=CC=C(C=C2)Cl.Cl
• PubChem CID: 17998851
• Molecular Weight: 254.2

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: Phenylmethylamines Benzylamines Chlorobenzenes Aralkylamines Aryl chlorides Organochlorides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated biphenyl - Benzylamine - Phenylmethylamine - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Amine - Organohalogen compound - Primary aliphatic amine - Organochloride - Organonitrogen compound - Primary amine - Hydrochloride - Hydrocarbon derivative - Organic nitrogen compound - 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

Associated Targets(non-human)

Mus musculus (284745 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: 254.150 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 253.043 Da
• Monoisotopic Mass: 253.043 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 179.000
• 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: 2

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