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1-(3-Bromobenzyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane - 97%, high purity , CAS No.951885-61-3

COA

Grade & Purity:

≥97%

Cas Number: 951885-61-3
Molecular Weight: 299.2
PubChem CID: 26370212

In stock

Item Number

B188643

Grouped product items
SKU	Size	Availability	Price	Qty
B188643-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$602.90

Basic Description

Synonyms	1-(3-Bromobenzyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane \| 951885-61-3 \| 1-[(3-bromophenyl)methyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane \| DTXSID90650093 \| BNB88561 \| MFCD09878416 \| AKOS015834649 \| BS-33327 \| CS-0335918
Specifications & Purity	≥97%
Storage Temp	Room temperature
Shipped In	Normal

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	Ortho esters Carboxylic acid orthoesters Aryl bromides 1,3-dioxanes Oxacyclic compounds Organobromides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Ortho ester - Carboxylic acid orthoester - Bromobenzene - Aryl halide - Aryl bromide - Meta-dioxane - Orthocarboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic 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
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-[(3-bromophenyl)methyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
INCHI	InChI=1S/C13H15BrO3/c1-12-7-15-13(16-8-12,17-9-12)6-10-3-2-4-11(14)5-10/h2-5H,6-9H2,1H3
InChIKey	QJWQIXCPAVGZDM-UHFFFAOYSA-N
Smiles	CC12COC(OC1)(OC2)CC3=CC(=CC=C3)Br
Isomeric SMILES	CC12COC(OC1)(OC2)CC3=CC(=CC=C3)Br
PubChem CID	26370212
Molecular Weight	299.2

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	299.160 g/mol
XLogP3	2.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	298.02 Da
Monoisotopic Mass	298.02 Da
Topological Polar Surface Area	27.700 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	270.000
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

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