4-Bromophenyl Isocyanate - ≥97% , CAS No.2493-02-9

CAS: 2493-02-9 Cat. No.: B120150 Formule: BrC₆H₄NCO Poids moléculaire: 198.02 Beilstein Registry Number: 12647 Numéro CE: 219-662-9

QUALITÉ & PURETÉ ≥97%

Synonyms

p-Bromophenyl isocyanate | Q27284016 | 4-bromo-isocyanatobenzene | AKOS000183053 | DTXSID1062465 | Z316172584 | Bitolterol (INN) | NSC 8037 | P-BROMOPHENYL ISOCYANATE [MI] | ?4-BROMOPHENYL ISOCYANATE | 1-bromanyl-4-isocyanato-benzene | GEO-02832 | 4-Bromo

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Vue d’ensemble

Usually used in the synthesis of mixed bisamide derivative and monoamide product.

Spécifications

Synonymes

p-Bromophenyl isocyanate | Q27284016 | 4-bromo-isocyanatobenzene | AKOS000183053 | DTXSID1062465 | Z316172584 | Bitolterol (INN) | NSC 8037 | P-BROMOPHENYL ISOCYANATE [MI] | ?4-BROMOPHENYL ISOCYANATE | 1-bromanyl-4-isocyanato-benzene | GEO-02832 | 4-Bromo

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice,FedEx DG Service

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

Pureté

≥97%

Noms et identifiants

Pubchem Sid

508809629

Sourires canoniques

C1=CC(=CC=C1N=C=O)Br

IUPAC Name

1-bromo-4-isocyanatobenzene

InChIKey

CZQIJQFTRGDODI-UHFFFAOYSA-N

INCHI

1S/C7H4BrNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

Isomères SMILES

C1=CC(=CC=C1N=C=O)Br

WGK Allemagne

3

RTECS

CY9035500

Numéro ONU

2206

Groupe d'emballage

III

Poids moléculaire

198.02

Beilstein

12647

Reaxy-Rn

508203

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508203&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: Bromobenzenes
• Alternative Parents: Aryl bromides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl bromide - Aryl halide - Isocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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

• Solubilité: Sparingly soluble in water (0.40 g/L at 25°C).
• Sensibilité: Heat & Moisture Sensitive.
• Point d'éclair (°F): 228.2 °F
• Point d'éclair (°C): 109°C
• Point d'ébullition (°C): 157-158°C
• Point de fusion (°C): 41°C
• Poids moléculaire: 198.020 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 196.948 Da
• Monoisotopic Mass: 196.948 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 146.000
• 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