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1,2-dimethyl 3-bromobenzene-1,2-dicarboxylate - 97%, high purity , CAS No.58749-33-0
Discover 1,2-dimethyl 3-bromobenzene-1,2-dicarboxylate by Aladdin Scientific in 97% for only $223.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
DIMETHYL 3-BROMOPHTHALATE | 58749-33-0 | dimethyl 3-bromobenzene-1,2-dicarboxylate | DIMETHYL 3-BROMO-1,2-BENZENEDICARBOXYLATE | Dimethyl-3-bromophthalate | 1,2-dimethyl 3-bromobenzene-1,2-dicarboxylate | MFCD10687082 | DIMETHYL3-BROMOPHTHALATE | SCHEMBL1962462 | AMY4040 | D
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
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
3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous halides Methyl esters Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzoate ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - 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
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.
Names and Identifiers
IUPAC Name
dimethyl 3-bromobenzene-1,2-dicarboxylate
INCHI
InChI=1S/C10H9BrO4/c1-14-9(12)6-4-3-5-7(11)8(6)10(13)15-2/h3-5H,1-2H3
InChIKey
JRAPUXBKWPTMEQ-UHFFFAOYSA-N
Smiles
COC(=O)C1=C(C(=CC=C1)Br)C(=O)OC
Isomeric SMILES
COC(=O)C1=C(C(=CC=C1)Br)C(=O)OC
Molecular Weight
273.082
Reaxy-Rn
3286620
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3286620&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
273.080 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
271.968 Da
Monoisotopic Mass
271.968 Da
Topological Polar Surface Area
52.600 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
254.000
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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