4-Chlorophenethyl Isocyanate - ≥95% , CAS No.55121-08-9

CAS: 55121-08-9 Cat. No.: C300334 Formule: C₉H₈ClNO Poids moléculaire: 181.62 Numéro CE: 624-979-4

GRADE & PURITY ≥95%

Synonyms

AKOS010079266 | DTXSID00496146 | SCHEMBL1846505 | 4-Chlorophenethyl isocyanate | p-Chlorophenethyl isocyanate | 1-chloro-4-(2-isocyanatoethyl)benzene | UFGOQTFPJKUOBH-UHFFFAOYSA-N | Benzene, 1-chloro-4-(2-isocyanatoethyl)- | 4-CHLOROPHENETHYL ISOCYANATE,

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonymes

AKOS010079266 | DTXSID00496146 | SCHEMBL1846505 | 4-Chlorophenethyl isocyanate | p-Chlorophenethyl isocyanate | 1-chloro-4-(2-isocyanatoethyl)benzene | UFGOQTFPJKUOBH-UHFFFAOYSA-N | Benzene, 1-chloro-4-(2-isocyanatoethyl)- | 4-CHLOROPHENETHYL ISOCYANATE,

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged,Desiccated

Expédié en

Wet ice

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

Pureté

≥95%

Noms et identifiants

Sourires canoniques

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

IUPAC Name

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

InChIKey

UFGOQTFPJKUOBH-UHFFFAOYSA-N

INCHI

1S/C9H8ClNO/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2

Isomères SMILES

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

Poids moléculaire

181.62

Reaxy-Rn

2719058

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2719058&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 Isocyanates Propargyl-type 1,3-dipolar organic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen 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.
• Poids moléculaire: 181.620 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 181.029 Da
• Monoisotopic Mass: 181.029 Da
• Topological Polar Surface Area: 29.400 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