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Ethyl bromoacetate-2-¹³C - 99 atom% ¹³C, high purity , CAS No.85539-84-0

COA

Grade & Purity:

≥96%(SDS-PAGE)

Cas Number: 85539-84-0
Molecular Weight: 167.99
MDL number: MFCD00000193
PubChem CID: 10964902

In stock

Item Number

E473978

Grouped product items
SKU	Size	Availability	Price	Qty
E473978-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$449.90
E473978-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,118.90

Basic Description

Synonyms	SCHEMBL1332025 \| DTXSID80449998 \| Ethyl bromoacetate-2-13C \| ethyl bromoacetate-2-13c, 99 atom % 13c \| AKOS015915785
Specifications & Purity	≥99 atom% 13C

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Alpha-halocarboxylic acids and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Alpha-halocarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Alpha-halocarboxylic acid derivatives
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha carbon atom.
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	ethyl 2-bromoacetate
INCHI	InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3/i3+1
InChIKey	PQJJJMRNHATNKG-LBPDFUHNSA-N
Smiles	CCOC(=O)CBr
Isomeric SMILES	CCOC(=O)[13CH2]Br
Molecular Weight	167.99
Reaxy-Rn	506456
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506456&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	167.990 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	166.966 Da
Monoisotopic Mass	166.966 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	62.700
Isotope Atom Count	1
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

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