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

CAS: 2740-81-0 Cat. No.: C140605 Formule: C₇H₄ClNS Poids moléculaire: 169.63 Beilstein Registry Number: 2081473 Numéro CE: 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

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonymes

(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-

Spécifications et pureté

≥95%(GC)

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥95%(GC)

Noms et identifiants

Pubchem Sid

528771784

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528771784

Sourires canoniques

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

Isomères SMILES

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

WGK Allemagne

3

Poids moléculaire

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
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Sensibilité: Moisture Sensitive
• Indice de réfraction: 1.654
• Point d'éclair (°F): >110℃(230°F)
• Point d'éclair (°C): >110℃(230°F)
• Point d'ébullition (°C): 262°C
• Poids moléculaire: 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