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3-Bromo-2-fluoro-5-methylphenol - 98%, high purity , CAS No.1026796-51-9
Basic Description
Synonyms
3-BROMO-2-FLUORO-5-METHYLPHENOL | 1026796-51-9 | SCHEMBL20241670 | DTXSID80680248 | BRB79651 | MFCD12910492 | AKOS015834053 | Phenol, 3-bromo-2-fluoro-5-methyl- | BS-19233 | CS-0193473 | E90779 | A896735
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenols
Subclass
Cresols
Intermediate Tree Nodes
Not available
Direct Parent
Meta cresols
Alternative Parents
O-fluorophenols M-bromophenols Toluenes Fluorobenzenes Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl bromides Organooxygen compounds Organofluorides Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
3-halophenol - 2-halophenol - 3-bromophenol - M-cresol - 2-fluorophenol - Bromobenzene - Fluorobenzene - Halobenzene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl bromide - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
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
3-bromo-2-fluoro-5-methylphenol
INCHI
InChI=1S/C7H6BrFO/c1-4-2-5(8)7(9)6(10)3-4/h2-3,10H,1H3
InChIKey
QHVGXKWNWNRIIM-UHFFFAOYSA-N
Smiles
CC1=CC(=C(C(=C1)Br)F)O
Isomeric SMILES
CC1=CC(=C(C(=C1)Br)F)O
Molecular Weight
205
Reaxy-Rn
33017101
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33017101&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
205.020 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
203.959 Da
Monoisotopic Mass
203.959 Da
Topological Polar Surface Area
20.200 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
120.000
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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