2-(3-Chlorophenyl)ethylamine - ≥98%(GC)(T) , CAS No.13078-79-0

CAS: 13078-79-0 Cat. No.: C153963 Molecular Weight: 155.63 EC Number: 628-159-7

GRADE & PURITY ≥98%(GC)(T)

Synonyms

3'-CHLOROPHENETHYLAMINE | 3-Chlorophenethylamine | 2-(3-Chlorophenyl)ethanamine | EN300-17861 | SCHEMBL148750 | J-005873 | BENZENEETHANAMINE, 3-CHLORO- | phenyl ethylamine | FT-0608547 | SY011429 | DTXSID70156740 | A2732 | 2-(3-chlorophenyl)ethan-1-amine

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2-(3-Chlorophenyl)ethylamine (3-Chlorophenethylamine) was used in preparation of phenylacetaldehyde by a proton abstraction process.

Specifications

Synonyms

3'-CHLOROPHENETHYLAMINE | 3-Chlorophenethylamine | 2-(3-Chlorophenyl)ethanamine | EN300-17861 | SCHEMBL148750 | J-005873 | BENZENEETHANAMINE, 3-CHLORO- | phenyl ethylamine | FT-0608547 | SY011429 | DTXSID70156740 | A2732 | 2-(3-chlorophenyl)ethan-1-amine

Specifications & Purity

≥98%(GC)(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)(T)

Names and Identifiers

• Pubchem Sid: 504757181
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757181
• Canonical Smiles: C1=CC(=CC(=C1)Cl)CCN
• IUPAC Name: 2-(3-chlorophenyl)ethanamine
• InChIKey: NRHVNPYOTNGECT-UHFFFAOYSA-N
• INCHI: 1S/C8H10ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4-5,10H2
• Isomeric SMILES: C1=CC(=CC(=C1)Cl)CCN
• WGK Germany: 3
• Molecular Weight: 155.63
• Reaxy-Rn: 774601
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774601&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: 2-arylethylamines Chlorobenzenes Aralkylamines Aryl chlorides Organopnictogen compounds Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - 2-arylethylamine - Chlorobenzene - Halobenzene - Aralkylamine - Aryl halide - Aryl chloride - Primary amine - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Amine - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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)

Taar1 Trace amine-associated receptor 1 (899 Activities)

Discover Target: Taar1

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive
• Refractive Index: 1.549
• Flash Point(°F): 235.4 °F
• Flash Point(°C): >109°C
• Boil Point(°C): 111-113°C
• Molecular Weight: 155.620 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 155.05 Da
• Monoisotopic Mass: 155.05 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 95.300
• 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

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