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4-Bromo-2,5-dimethylphenylboronic acid - >97%, high purity , CAS No.130870-00-7
Basic Description
Synonyms
4-Bromo-2,5-dimethylphenylboronic acid | 130870-00-7 | (4-bromo-2,5-dimethylphenyl)boronic acid | MFCD04115647 | Boronic acid, B-(4-bromo-2,5-dimethylphenyl)- | 4-bromo-2,5-dimethylboronic acid | (4-bromo-2,5-dimethyl-phenyl)boronic Acid | 4-bromo-2,5-dimethylbenzenebo
Specifications & Purity
≥97%
Storage Temp
Argon charged
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Xylenes
Intermediate Tree Nodes
Not available
Direct Parent
p-Xylenes
Alternative Parents
Bromobenzenes Aryl bromides Boronic acids Organic metalloid salts Organometalloid compounds Organobromides Organic oxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
P-xylene - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organobromide - Organic metalloid moeity - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as p-xylenes. These are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions.
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
Pubchem Sid
504762721
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504762721
IUPAC Name
(4-bromo-2,5-dimethylphenyl)boronic acid
INCHI
InChI=1S/C8H10BBrO2/c1-5-4-8(10)6(2)3-7(5)9(11)12/h3-4,11-12H,1-2H3
InChIKey
FUVZURQKCDUKIR-UHFFFAOYSA-N
Smiles
B(C1=CC(=C(C=C1C)Br)C)(O)O
Isomeric SMILES
B(C1=CC(=C(C=C1C)Br)C)(O)O
Molecular Weight
228.89
Reaxy-Rn
11215015
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11215015&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
228.880 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
227.996 Da
Monoisotopic Mass
227.996 Da
Topological Polar Surface Area
40.500 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
154.000
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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E23291368