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3-(3,5-Difluorophenyl)-5-trifluoromethylbenzoic acid - 98%, high purity , CAS No.1261950-34-8
Basic Description
Synonyms
1261950-34-8 | 3',5'-Difluoro-5-(trifluoromethyl)-[1,1'-biphenyl]-3-carboxylic acid | 3-(3,5-DIFLUOROPHENYL)-5-TRIFLUOROMETHYLBENZOIC ACID | 3-(3,5-difluorophenyl)-5-(trifluoromethyl)benzoic acid | DTXSID90689646 | 3',5'-Difluoro-5-(trifluoromethyl)-[1,1'-biphenyl]
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Biphenyls and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Biphenyls and derivatives
Alternative Parents
Trifluoromethylbenzenes Benzoic acids Benzoyl derivatives Fluorobenzenes Aryl fluorides Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Biphenyl - Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl fluoride - Alkyl halide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
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-(3,5-difluorophenyl)-5-(trifluoromethyl)benzoic acid
INCHI
InChI=1S/C14H7F5O2/c15-11-4-8(5-12(16)6-11)7-1-9(13(20)21)3-10(2-7)14(17,18)19/h1-6H,(H,20,21)
InChIKey
CDMSKBIJHRCOGS-UHFFFAOYSA-N
Smiles
C1=C(C=C(C=C1C(=O)O)C(F)(F)F)C2=CC(=CC(=C2)F)F
Isomeric SMILES
C1=C(C=C(C=C1C(=O)O)C(F)(F)F)C2=CC(=CC(=C2)F)F
Molecular Weight
302.2
Reaxy-Rn
61076444
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=61076444&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
302.200 g/mol
XLogP3
4.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
2
Exact Mass
302.037 Da
Monoisotopic Mass
302.037 Da
Topological Polar Surface Area
37.300 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
374.000
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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