Basic Description

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 Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

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
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

Names and Identifiers

IUPAC Name	1-bromo-2-isocyanatoethane
INCHI	InChI=1S/C3H4BrNO/c4-1-2-5-3-6/h1-2H2
InChIKey	JLHTVZLEHOQZBM-UHFFFAOYSA-N
Smiles	C(CBr)N=C=O
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=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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3 results found

Lot Number	Certificate Type	Date	Item
I2307284	Certificate of Analysis	Aug 25, 2023	B463144
I2307285	Certificate of Analysis	Aug 25, 2023	B463144
I2307286	Certificate of Analysis	Aug 25, 2023	B463144

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 Å²
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

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Datong Wu, Fei Pan, Li Gao, Yongxin Tao, Yong Kong,. (2020-04-03) An ionic-based carbon dot for enantioselective discrimination of nonaromatic amino alcohols.. The Analyst, 145 ((9)): ( 3395-3400 ).

Solution Calculators

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SKU	Size	Availability	Price
B463144-250mg	250mg	3	$33.90
B463144-1g	1g	3	$109.90
B463144-5g	5g	2	$451.90

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