3-Chlorophenyl isothiocyanate - ≥98% , CAS No.2392-68-9

CAS: 2392-68-9 Cat. No.: C140586 Formula: C₇H₄ClNS Peso molecolare: 169.64 Beilstein Registry Number: 636856 Numero EC: 627-851-6

GRADE & PURITY ≥98%

Synonyms

3-Chlorophenyl isothiocyanate|2392-68-9|1-Chloro-3-isothiocyanatobenzene|3-Chlorophenylisothiocyanate|Benzene, 1-chloro-3-isothiocyanato-|Isothiocyanic acid, 3-chlorophenyl ester|Isothiocyanic acid, m-chlorophenyl ester|1-Chloro-3-isothiocyanato-benzene|m

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Panoramica

3-Chlorophenyl isothiocyanate has been used in the synthesis of: . 2-[(3-chlorophenyl)amino]naphtho[2,1-b]furo-5H-[3,2-d][1,3,4]thiadiazolo[3,2-i]pyrimidin-5-one . (S)-N-[3-{N-(3-chlorophenyl)-4-(3-fluorophenyl)piperazine]-1-carbothioamido}-2-oxooxazolidin-5-yl)methyl]acetamide

Specifications

Sinonimi

3-Chlorophenyl isothiocyanate | 2392-68-9 | 1-Chloro-3-isothiocyanatobenzene | 3-Chlorophenylisothiocyanate | Benzene, 1-chloro-3-isothiocyanato- | Isothiocyanic acid, 3-chlorophenyl ester | Isothiocyanic acid, m-chlorophenyl ester | 1-Chloro-3-isothiocyanato-benzene | m

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Argon charged

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 508808915
• Sorrisi canonici: C1=CC(=CC(=C1)Cl)N=C=S
• IUPAC Name: 1-chloro-3-isothiocyanatobenzene
• InChIKey: WGXCKFMVBAOIFH-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
• Isomeri SMILES: C1=CC(=CC(=C1)Cl)N=C=S
• WGK Germania: 3
• RTECS: NX8474500
• Numero UN: 2810
• Gruppo di imballaggio: II
• Peso molecolare: 169.64
• Beilstein: 636856
• Reaxy-Rn: 636856
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636856&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
• Descrizione: 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

Proprietà chimiche e fisiche

• Sensibilità: Moisture Sensitive
• Indice di rifrazione: 1.6585
• Punto di infiammabilità (°F): >230°F
• Punto di infiammabilità (°C): >110℃
• Punto di ebollizione (°C): 249-250℃
• Peso molecolare: 169.630 g/mol
• XLogP3: 4.100
• 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

Riferimenti

1. Xiaopei Li, Xianxu Chu, Kefan Ying, Xi Chen, Peng Sun, Haiyun Xu, Lu Li, Jie Zhang, Wenjuan Li.  (2025)  Synthesis of Novel Organic Ni (II) N-isonicotinoylhydrazine-Carbothioamide Complexes and their Application in the Oxygen Evolution Reactions.  Inorganic Chemistry Frontiers,      [PMID:] [10.1039/D5QI00033E]