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4-(3-Bromo-4-oxobutyl)benzoic Acid Methyl Ester - ≥98%, high purity , CAS No.155405-79-1

COA

Grade & Purity:

≥98%

Cas Number: 155405-79-1
Molecular Weight: 285.13
PubChem CID: 15284221

In stock

Item Number

B768323

Grouped product items
SKU	Size	Availability	Price	Qty
B768323-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$693.90

Basic Description

Specifications & Purity	≥98%
Storage Temp	Store at 2-8°C,Argon charged,Desiccated
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 Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acid esters
Alternative Parents	Benzoyl derivatives Methyl esters Alpha-bromoaldehydes Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoate ester - Benzoyl - Alpha-bromoaldehyde - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Aldehyde - Organohalogen compound - Organobromide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl bromide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
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	methyl 4-(3-bromo-4-oxobutyl)benzoate
INCHI	InChI=1S/C12H13BrO3/c1-16-12(15)10-5-2-9(3-6-10)4-7-11(13)8-14/h2-3,5-6,8,11H,4,7H2,1H3
InChIKey	XOYOKAHNJQOAIM-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC=C(C=C1)CCC(C=O)Br
Isomeric SMILES	COC(=O)C1=CC=C(C=C1)CCC(C=O)Br
PubChem CID	15284221
Molecular Weight	285.13

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	285.130 g/mol
XLogP3	3.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	284.005 Da
Monoisotopic Mass	284.005 Da
Topological Polar Surface Area	43.400 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	234.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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