3,4-Dichlorophenyl Isothiocyanate - ≥98%(GC) , CAS No.6590-94-9

CAS: 6590-94-9 Cat. No.: D140570 Formule: C₇H₃Cl₂NS Poids moléculaire: 204.07 Beilstein Registry Number: 511101 Numéro CE: 229-526-0

GRADE & PURITY ≥98%(GC)

Synonyms

BRN 0511101 | 3,4-Dichloro-1-isothiocyanatobenzene | 3,4-Dichloro-1-isothiocyanato-benzene | Benzene, 1,2-dichloro-4-isothiocyanato- | MFCD00037828 | FT-0728406 | NSC220236 | NSC-220236 | AKOS000279631 | D4926 | H10811 | 4-12-00-01271 (Beilstein Handbook

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonymes

BRN 0511101 | 3,4-Dichloro-1-isothiocyanatobenzene | 3,4-Dichloro-1-isothiocyanato-benzene | Benzene, 1,2-dichloro-4-isothiocyanato- | MFCD00037828 | FT-0728406 | NSC220236 | NSC-220236 | AKOS000279631 | D4926 | H10811 | 4-12-00-01271 (Beilstein Handbook

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%(GC)

Noms et identifiants

• Pubchem Sid: 508808646
• Sourires canoniques: C1=CC(=C(C=C1N=C=S)Cl)Cl
• IUPAC Name: 1,2-dichloro-4-isothiocyanatobenzene
• InChIKey: OSBIEFWIIINTNJ-UHFFFAOYSA-N
• INCHI: 1S/C7H3Cl2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
• Isomères SMILES: C1=CC(=C(C=C1N=C=S)Cl)Cl
• WGK Allemagne: 3
• RTECS: NX8490000
• Poids moléculaire: 204.07
• Beilstein: 511101
• Reaxy-Rn: 511101
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=511101&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aryl chlorides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Aryl halide - Aryl chloride - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Propriétés chimiques et physiques

• Sensibilité: heat & moisture Sensitive
• Indice de réfraction: 1.68
• Point d'éclair (°F): >230°F
• Point d'éclair (°C): >110℃
• Point d'ébullition (°C): 148°C/10mmHg
• Poids moléculaire: 204.080 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 202.936 Da
• Monoisotopic Mass: 202.936 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 179.000
• 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