4-Dimethylaminophenyl isothiocyanate - ≥95% , CAS No.2131-64-8

CAS: 2131-64-8 Cat. No.: B301177 Fórmula: C₉H₁₀N₂S Peso molecular: 178.26 Número CE: 218-360-4

GRADE & PURITY ≥95%

Synonyms

4-(Dimethylamino)phenyl isothiocyanate|2131-64-8|4-Isothiocyanato-N,N-dimethylaniline|4-(N,N-Dimethylamino)phenyl isothiocyanate|4-dimethylaminophenyl isothiocyanate|p-(Dimethylamino)phenyl isothiocyanate|Benzenamine, 4-isothiocyanato-N,N-dimethyl-|Isothi

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

4-(Dimethylamino)phenyl isothiocyanate | 2131-64-8 | 4-Isothiocyanato-N,N-dimethylaniline | 4-(N,N-Dimethylamino)phenyl isothiocyanate | 4-dimethylaminophenyl isothiocyanate | p-(Dimethylamino)phenyl isothiocyanate | Benzenamine, 4-isothiocyanato-N,N-dimethyl- | Isothi

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

Pubchem Sid

508809350

Sorrisos canónicos

CN(C)C1=CC=C(C=C1)N=C=S

IUPAC Name

4-isothiocyanato-N,N-dimethylaniline

InChIKey

HRDJPEMAGYHSJR-UHFFFAOYSA-N

INCHI

1S/C9H10N2S/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3

SMILES isoméricas

CN(C)C1=CC=C(C=C1)N=C=S

RTECS

NX8500000

Peso molecular

178.26

Reaxy-Rn

388270

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=388270&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Aniline and substituted anilines Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Dialkylarylamine - Benzenoid - Monocyclic benzene moiety - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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

Propriedades químicas e físicas

• Ponto de ebulição (°C): 151-152°/6mm
• Ponto de fusão (°C): 69-71°
• Peso molecular: 178.260 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 178.056 Da
• Monoisotopic Mass: 178.056 Da
• Topological Polar Surface Area: 47.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 177.000
• 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