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

CAS: 2493-02-9 Cat. No.: B120150 Molecular Weight: 198.02 Beilstein Registry Number: 12647 EC Number: 219-662-9

GRADE & PURITY ≥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

Overview

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

Specifications

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

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice, FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 508809629
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC(=CC=C1N=C=O)Br
• WGK Germany: 3
• RTECS: CY9035500
• UN Number: 2206
• Packing Group: III
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Chemical and Physical Properties

• Solubility: Sparingly soluble in water (0.40 g/L at 25°C).
• Sensitivity: Heat & Moisture Sensitive.
• Flash Point(°F): 228.2 °F
• Flash Point(°C): 109°C
• Boil Point(°C): 157-158°C
• Melt Point(°C): 41°C
• Molecular Weight: 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

References

1. Fan Wang, Weiqi Wang, Yuqing Wang, Lili Zhang, Yoshio Okamoto, Jun Shen.  (2023)  Cellulose/amylose derivatives bearing bulky substituents as reversible fluorescent sensors for detection of Fe3+.  CARBOHYDRATE POLYMERS,      [PMID:37659827] [10.1016/j.carbpol.2023.121249]

2. Fan Wang, Weiqi Wang, Yuqing Wang, Wei Zheng, Ting Zheng, Lili Zhang, Yoshio Okamoto, Jun Shen.  (2023)  Synthesis of amylose and cellulose derivatives bearing bulky pendants for high-efficient chiral fluorescent sensing.  CARBOHYDRATE POLYMERS,      [PMID:37028880] [10.1016/j.carbpol.2023.120769]

3. Tong-fang Jing, Da-xia Zhang, Yan Jin, Guo-dong Si, Bei-xing Li, Wei Mu, Feng Liu.  (2022)  Humic acid nature and compound structure together determine the capacity of soil to sorb Avermectin B1a and its derivatives.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.139914]