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

CAS: 2131-64-8 Cat. No.: B301177 Summenformel: C₉H₁₀N₂S Molekulargewicht: 178.26 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

• Pubchem Sid: 508809350
• Kanonisches Lächeln: 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
• Isomere SMILES: CN(C)C1=CC=C(C=C1)N=C=S
• RTECS: NX8500000
• Molekulargewicht: 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
    • Klasse Organonitrogen compounds
      • Subclass Amines
        • Ebene5 Tertiary amines
          • Ebene6 Tertiary alkylarylamines
            • Ebene7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Siedepunkt (°C): 151-152°/6mm
• Schmelzpunkt (°C): 69-71°
• Molekulargewicht: 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