2,3,4-Trichlorophenyl isothiocyanate - ≥95% , CAS No.127142-69-2

CAS: 127142-69-2 Cat. No.: B301133 Formule: C₇H₂Cl₃NS Poids moléculaire: 238.52 Numéro CE: 671-361-5

GRADE & PURITY ≥95%

Synonyms

AKOS015850024 | SCHEMBL1457070 | 2,3,4-Trichlorophenylisothiocyanate | DTXSID80155441 | 1,2,3-Trichloro-4-isothiocyanatobenzene | FT-0609374 | Benzene,1,2,3-trichloro-4-isothiocyanato- | MFCD00041049 | E81892 | trichloro phenyl isothiocyanate | NUAGIDXAYV

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

AKOS015850024 | SCHEMBL1457070 | 2,3,4-Trichlorophenylisothiocyanate | DTXSID80155441 | 1,2,3-Trichloro-4-isothiocyanatobenzene | FT-0609374 | Benzene,1,2,3-trichloro-4-isothiocyanato- | MFCD00041049 | E81892 | trichloro phenyl isothiocyanate | NUAGIDXAYV

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Sourires canoniques

C1=CC(=C(C(=C1N=C=S)Cl)Cl)Cl

IUPAC Name

1,2,3-trichloro-4-isothiocyanatobenzene

InChIKey

NUAGIDXAYVLNEG-UHFFFAOYSA-N

INCHI

1S/C7H2Cl3NS/c8-4-1-2-5(11-3-12)7(10)6(4)9/h1-2H

Isomères SMILES

C1=CC(=C(C(=C1N=C=S)Cl)Cl)Cl

Poids moléculaire

238.52

Reaxy-Rn

6921596

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6921596&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

• Point de fusion (°C): 68-71°
• Poids moléculaire: 238.500 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 236.897 Da
• Monoisotopic Mass: 236.897 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 205.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 127142-69-2, the molecular formula is C7H2Cl3NS, and the molecular weight is 238.52 g/mol. InChIKey NUAGIDXAYVLNEG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.