2-(4-Chlorophenethyl)isothiocyanate - ≥97% , CAS No.17608-10-5

CAS: 17608-10-5 Cat. No.: C167956 Formule: C₉H₈ClNS Poids moléculaire: 197.68 Numéro CE: 626-109-9

GRADE & PURITY ≥97%

Synonyms

MFCD00041127 | 2-(4-Chlorophenethyl)isothiocyanate, 97% | 2-(4-Chlorophenyl)ethyl isothiocyanate | PD139347 | 2-(4-Chlorophenethyl) isothicyanate | Benzene,1-chloro-4-(2-isothiocyanatoethyl)- | 2-(4-Chlorophenethyl) isothiocyanate | 1-Chloro-4-(2-isothioc

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonymes

MFCD00041127 | 2-(4-Chlorophenethyl)isothiocyanate, 97% | 2-(4-Chlorophenyl)ethyl isothiocyanate | PD139347 | 2-(4-Chlorophenethyl) isothicyanate | Benzene,1-chloro-4-(2-isothiocyanatoethyl)- | 2-(4-Chlorophenethyl) isothiocyanate | 1-Chloro-4-(2-isothioc

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

Sourires canoniques

C1=CC(=CC=C1CCN=C=S)Cl

IUPAC Name

1-chloro-4-(2-isothiocyanatoethyl)benzene

InChIKey

MRJJYUJULSZFDV-UHFFFAOYSA-N

INCHI

1S/C9H8ClNS/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2

Isomères SMILES

C1=CC(=CC=C1CCN=C=S)Cl

WGK Allemagne

3

Poids moléculaire

197.68

Reaxy-Rn

2719060

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2719060&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

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Moisture sensitive
• Indice de réfraction: n20/D 1.6000
• Point d'éclair (°F): >230 °F
• Point d'éclair (°C): >110 °C
• Poids moléculaire: 197.690 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 197.007 Da
• Monoisotopic Mass: 197.007 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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 ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 17608-10-5, the molecular formula is C9H8ClNS, and the molecular weight is 197.68 g/mol. InChIKey MRJJYUJULSZFDV-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.