N-Phenylethylenediamine - ≥98% , CAS No.1664-40-0

CAS: 1664-40-0 Cat. No.: N159346 Molecular Weight: 136.2 Beilstein Registry Number: 508205 EC Number: 216-773-4

GRADE & PURITY ≥98%

Synonyms

n1-phenyl-1,2-ethanediamine | 1,2-Ethanediamine, N1-phenyl- | N1-phenyl-ethane-1,2-diamine | N1-Phenylethane-1,2-diamine | AC8789 | AC-25457 | NSC 84247 | Sulfide, methyl pentachlorophenyl | n2-phenyl-1,2-ethanediamine | N-Phenyl-1,2-ethanediamine | BAA66

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

n1-phenyl-1, 2-ethanediamine | 1, 2-Ethanediamine, N1-phenyl- | N1-phenyl-ethane-1, 2-diamine | N1-Phenylethane-1, 2-diamine | AC8789 | AC-25457 | NSC 84247 | Sulfide, methyl pentachlorophenyl | n2-phenyl-1, 2-ethanediamine | N-Phenyl-1, 2-ethanediamine | BAA66

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754794
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754794
• Canonical Smiles: C1=CC=C(C=C1)NCCN
• IUPAC Name: N'-phenylethane-1,2-diamine
• InChIKey: OCIDXARMXNJACB-UHFFFAOYSA-N
• INCHI: 1S/C8H12N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
• Isomeric SMILES: C1=CC=C(C=C1)NCCN
• WGK Germany: 3
• Molecular Weight: 136.2
• Beilstein: 508205
• Reaxy-Rn: 508205
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508205&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines
• Direct Parent: Phenylalkylamines
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Secondary amine - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
• 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

Chemical and Physical Properties

• Sensitivity: Air & Light Sensitive
• Refractive Index: 1.59
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 263°C
• Molecular Weight: 136.190 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 136.1 Da
• Monoisotopic Mass: 136.1 Da
• Topological Polar Surface Area: 38.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 77.300
• 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

References

1. Yue Fan, Yan-Qin Zhang, Kai Yan, Jia-Jie Long.  (2018)  Synthesis of a Novel Disperse Reactive Dye Involving a Versatile Bridge Group for the Sustainable Coloration of Natural Fibers in Supercritical Carbon Dioxide.  Advanced Science,  6  (1): (1801368).  [PMID:30643724] [10.1002/advs.201801368]