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

CAS: 2392-68-9 Cat. No.: C140586 Formula: C₇H₄ClNS Molecular Weight: 169.64 Beilstein Registry Number: 636856 EC Number: 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

Overview

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

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

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

Pubchem Sid

508808915

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508808915

Canonical Smiles

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

Isomeric SMILES

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

WGK Germany

3

RTECS

NX8474500

UN Number

2810

Packing Group

II

Molecular Weight

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
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Refractive Index: 1.6585
• Flash Point(°F): >230°F
• Flash Point(°C): >110℃
• Boil Point(°C): 249-250℃
• Molecular Weight: 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