2-Bromoethyl isocyanate - ≥90% , CAS No.42865-19-0

CAS: 42865-19-0 Cat. No.: B463144 Molecular Weight: 149.97 EC Number: 626-592-6

GRADE & PURITY ≥90%

Synonyms

BS-42194 | A936871 | bromoethylisocyanate | bromoethyl isocyanate | SCHEMBL219993 | 2-bromoethylisocyanate | AB04619 | AKOS015912607 | JLHTVZLEHOQZBM-UHFFFAOYSA-N | GEO-02830 | 1-bromo-2-isocyanatoethane | 1-bromo-2-isocyanato-ethane | 2-Bromoethyl isocya

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

BS-42194 | A936871 | bromoethylisocyanate | bromoethyl isocyanate | SCHEMBL219993 | 2-bromoethylisocyanate | AB04619 | AKOS015912607 | JLHTVZLEHOQZBM-UHFFFAOYSA-N | GEO-02830 | 1-bromo-2-isocyanatoethane | 1-bromo-2-isocyanato-ethane | 2-Bromoethyl isocya

Specifications & Purity

≥90%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C(CBr)N=C=O
• IUPAC Name: 1-bromo-2-isocyanatoethane
• InChIKey: JLHTVZLEHOQZBM-UHFFFAOYSA-N
• INCHI: 1S/C3H4BrNO/c4-1-2-5-3-6/h1-2H2
• Isomeric SMILES: C(CBr)N=C=O
• WGK Germany: 3
• Molecular Weight: 149.97
• Reaxy-Rn: 2426125
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2426125&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Isocyanates

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Isocyanates
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocyanates
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O.
• 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

• Sensitivity: Moisture sensitive.
• Flash Point(°F): 233.6 °F
• Flash Point(°C): 112 °C
• Boil Point(°C): 158 °C
• Molecular Weight: 149.970 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 148.948 Da
• Monoisotopic Mass: 148.948 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 67.200
• 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. Datong Wu, Fei Pan, Li Gao, Yongxin Tao, Yong Kong.  (2020)  An ionic-based carbon dot for enantioselective discrimination of nonaromatic amino alcohols.  ANALYST,  145  (9): (3395-3400).  [PMID:32239048] [10.1039/D0AN00399A]