2-Chlorophenyl Isothiocyanate - ≥95%(GC) , CAS No.2740-81-0

CAS: 2740-81-0 Cat. No.: C140605 Peso molecular: 169.63 Beilstein Registry Number: 2081473 Número EC: 627-878-3

GRADE & PURITY ≥95%(GC)

Synonyms

(2-chlorophenyl)isothiocyanate | STK801397 | 2-Chlorophenyl isothiocyanate, 98% | Benzene, 1-chloro-2-isothiocyanato- | D78425 | FT-0611997 | Benzene,1-chloro-2-isothiocyanato- | SCHEMBL458499 | A819051 | 1-chloranyl-2-isothiocyanato-benzene | 1-Chloro-2-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

(2-chlorophenyl)isothiocyanate | STK801397 | 2-Chlorophenyl isothiocyanate, 98% | Benzene, 1-chloro-2-isothiocyanato- | D78425 | FT-0611997 | Benzene, 1-chloro-2-isothiocyanato- | SCHEMBL458499 | A819051 | 1-chloranyl-2-isothiocyanato-benzene | 1-Chloro-2-

Especificaciones y pureza

≥95%(GC)

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥95%(GC)

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)N=C=S)Cl
• IUPAC Name: 1-chloro-2-isothiocyanatobenzene
• InChIKey: DASSPOJBUMBXLU-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
• Isómeros SMILES: C1=CC=C(C(=C1)N=C=S)Cl
• WGK Alemania: 3
• Peso molecular: 169.63
• Beilstein: 2081473
• Reaxy-Rn: 2081473
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2081473&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• 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: Chlorobenzene - 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
• Descripción: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

Propiedades químicas y físicas

• Sensibilidad: Moisture Sensitive
• Índice de refracción: 1.654
• Punto de inflamación (°F): >110℃(230°F)
• Punto de inflamación (°C): >110℃(230°F)
• Punto de ebullición (°C): 262°C
• Peso molecular: 169.630 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 168.975 Da
• Monoisotopic Mass: 168.975 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 154.000
• 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