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4-Bromo-2-fluoro-5-methylphenylboronic acid - 97%, high purity , CAS No.677777-57-0
Basic Description
Synonyms
677777-57-0 | (4-Bromo-2-fluoro-5-methylphenyl)boronic acid | 4-Bromo-2-fluoro-5-methylphenylboronic acid | (4-Bromo-2-fluoro-5-methylphenyl)boronicacid | DTXSID60716579 | CCB77757 | MFCD20441808 | AKOS015893135 | BS-24485 | CS-0174720 | F87572
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Halobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Fluorobenzenes
Alternative Parents
Toluenes Bromobenzenes Aryl fluorides Aryl bromides Boronic acids Organic metalloid salts Organofluorides Organobromides Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Bromobenzene - Toluene - Fluorobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Boronic acid derivative - Boronic acid - Organic metalloid salt - Organohalogen compound - Organofluoride - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Organoboron compound - Organobromide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
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
(4-bromo-2-fluoro-5-methylphenyl)boronic acid
INCHI
InChI=1S/C7H7BBrFO2/c1-4-2-5(8(11)12)7(10)3-6(4)9/h2-3,11-12H,1H3
InChIKey
IZFBYUHHOMKXAR-UHFFFAOYSA-N
Smiles
B(C1=CC(=C(C=C1F)Br)C)(O)O
Isomeric SMILES
B(C1=CC(=C(C=C1F)Br)C)(O)O
Molecular Weight
232.8
Reaxy-Rn
53833294
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=53833294&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
232.840 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
231.971 Da
Monoisotopic Mass
231.971 Da
Topological Polar Surface Area
40.500 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
158.000
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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