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

CAS: 13078-79-0 Cat. No.: C153963 Formula: C₈H₁₀ClN 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

Room temperature,Argon charged

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

Room temperature,Argon charged

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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 13078-79-0, the molecular formula is C8H10ClN, and the molecular weight is 155.63 g/mol. InChIKey NRHVNPYOTNGECT-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.