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

CAS: 55121-08-9 Cat. No.: C300334 Formula: C₉H₈ClNO Peso molecolare: 181.62 Numero EC: 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

Shipped In

Wet ice

Specifications

Sinonimi

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,

Specifiche e purezza

≥95%

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

≥95%

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri SMILES: C1=CC(=CC=C1CCN=C=O)Cl
• Peso molecolare: 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
• 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.
• Peso molecolare: 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