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2-(3-Bromo-4-(trifluoromethoxy)phenyl)-2,2-difluoroacetic acid - 95%, high purity , CAS No.1133116-05-8
Discover 2-(3-Bromo-4-(trifluoromethoxy)phenyl)-2,2-difluoroacetic acid by Aladdin Scientific in 95% for only $1,958.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
2-(3-Bromo-4-(trifluoromethoxy)phenyl)-2,2-difluoroacetic acid | 1133116-05-8 | 2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetic acid | [3-Bromo-4-(trifluoromethoxy)phenyl](difluoro)acetic acid | SCHEMBL17420780 | DTXSID20672889 | [3-Bromo-4-(trifluoromethox
Specifications & Purity
≥95%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenol ethers
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds Bromobenzenes Aryl bromides Alpha-halocarboxylic acids Trihalomethanes Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenoxy compound - Phenol ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Halomethane - Organic oxide - Carbonyl group - Alkyl fluoride - Organobromide - Organofluoride - Organooxygen compound - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with 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
2-[3-bromo-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetic acid
INCHI
InChI=1S/C9H4BrF5O3/c10-5-3-4(8(11,12)7(16)17)1-2-6(5)18-9(13,14)15/h1-3H,(H,16,17)
InChIKey
XMWNWBBKIPEOIQ-UHFFFAOYSA-N
Smiles
C1=CC(=C(C=C1C(C(=O)O)(F)F)Br)OC(F)(F)F
Isomeric SMILES
C1=CC(=C(C=C1C(C(=O)O)(F)F)Br)OC(F)(F)F
Molecular Weight
335
Reaxy-Rn
40040954
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40040954&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
335.020 g/mol
XLogP3
4.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
3
Exact Mass
333.926 Da
Monoisotopic Mass
333.926 Da
Topological Polar Surface Area
46.500 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
320.000
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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