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3-(4-Carboxy-3-fluorophenyl)-5-methoxybenzoic acid - 96%, high purity , CAS No.1261970-06-2
Basic Description
Synonyms
1261970-06-2 | 3'-Fluoro-5-methoxy-[1,1'-biphenyl]-3,4'-dicarboxylic acid | 3-(4-CARBOXY-3-FLUOROPHENYL)-5-METHOXYBENZOIC ACID | 4-(3-carboxy-5-methoxyphenyl)-2-fluorobenzoic acid | 3/'-Fluoro-5-Methoxy-[1,1/'-biphenyl]-3,4/'-dicarboxylic acid | DTXSID10690936 | 3'-F
Specifications & Purity
≥96%
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
M-methoxybenzoic acids and derivatives 2-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Phenoxy compounds Methoxybenzenes Anisoles Benzoyl derivatives Alkyl aryl ethers Fluorobenzenes Aryl fluorides Vinylogous halides Hydrocarbon derivatives Organic oxides Organofluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Biphenyl - M-methoxybenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Halobenzoic acid - 2-halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - 1-carboxy-2-haloaromatic compound - Methoxybenzene - Halobenzene - Fluorobenzene - Alkyl aryl ether - Aryl fluoride - Aryl halide - Vinylogous halide - Ether - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organooxygen compound - 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
4-(3-carboxy-5-methoxyphenyl)-2-fluorobenzoic acid
INCHI
InChI=1S/C15H11FO5/c1-21-11-5-9(4-10(6-11)14(17)18)8-2-3-12(15(19)20)13(16)7-8/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKey
XSOSNMBMBVAPKW-UHFFFAOYSA-N
Smiles
COC1=CC(=CC(=C1)C(=O)O)C2=CC(=C(C=C2)C(=O)O)F
Isomeric SMILES
COC1=CC(=CC(=C1)C(=O)O)C2=CC(=C(C=C2)C(=O)O)F
PubChem CID
53227380
Molecular Weight
290.2
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
290.240 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
4
Exact Mass
290.059 Da
Monoisotopic Mass
290.059 Da
Topological Polar Surface Area
83.800 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
400.000
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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