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3-Carboxy-2-fluorophenylboronic acid, pinacol ester - 98%, high purity , CAS No.1373168-89-8
Basic Description
Synonyms
1373168-89-8 | 2-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid | 3-Carboxy-2-fluorophenylboronic Acid Pinacol Ester | 3-Carboxy-2-fluorophenylboronic acid, pinacol ester | MFCD19237225 | SCHEMBL3185687 | YEC16889 | AC4022 | AKOS022186392 | BS-20813 | SY0
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Halobenzoic acids and derivatives
Direct Parent
Halobenzoic acids
Alternative Parents
2-halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Hydrocarbon derivatives Organic oxides Organofluorides Organometalloid compounds Organooxygen compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Halobenzoic acid - 2-halobenzoic acid - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid ester - 1,3,2-dioxaborolane - Vinylogous halide - Boronic acid derivative - Organoheterocyclic compound - Organic metalloid salt - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Organic metalloid moeity - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organofluoride - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the 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-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
INCHI
InChI=1S/C13H16BFO4/c1-12(2)13(3,4)19-14(18-12)9-7-5-6-8(10(9)15)11(16)17/h5-7H,1-4H3,(H,16,17)
InChIKey
WVKOYVWFDCAHKF-UHFFFAOYSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)C(=O)O)F
Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)C(=O)O)F
Molecular Weight
266.1
Reaxy-Rn
31704534
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31704534&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
266.070 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
266.113 Da
Monoisotopic Mass
266.113 Da
Topological Polar Surface Area
55.800 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
356.000
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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