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ethyl3，5-dibromo-4-hydroxybenzoate - ≥97%, high purity , CAS No.55771-81-8
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Benzoic acid esters - p-Hydroxybenzoic acid esters
Direct Parent
p-Hydroxybenzoic acid alkyl esters
Alternative Parents
3-halobenzoic acids and derivatives O-bromophenols Benzoyl derivatives Bromobenzenes Aryl bromides Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
P-hydroxybenzoic acid alkyl ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - 2-halophenol - 2-bromophenol - Phenol - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
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
ethyl 3,5-dibromo-4-hydroxybenzoate
INCHI
InChI=1S/C9H8Br2O3/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,12H,2H2,1H3
InChIKey
RLKDCOVOJVJVFI-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=CC(=C(C(=C1)Br)O)Br
Isomeric SMILES
CCOC(=O)C1=CC(=C(C(=C1)Br)O)Br
Alternate CAS
55771-81-8
PubChem CID
96704
NSC Number
87149
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
323.970 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
323.882 Da
Monoisotopic Mass
321.884 Da
Topological Polar Surface Area
46.500 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
198.000
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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