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2,3-Difluoro-4-(heptyloxy)phenylboronic acid - >99%, high purity , CAS No.147222-88-6
Basic Description
Synonyms
147222-88-6 | (2,3-Difluoro-4-(heptyloxy)phenyl)boronic acid | 2,3-difluoro-4-(heptyloxy)phenylboronic acid | (2,3-difluoro-4-heptoxyphenyl)boronic acid | [2,3-Difluoro-4-(heptyloxy)phenyl]boronic acid | Boronic acid, [2,3-difluoro-4-(heptyloxy)phenyl]- (9CI) | 2,3-D
Specifications & Purity
≥99%
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 Fluorobenzenes Alkyl aryl ethers Aryl fluorides Boronic acids Organic metalloid salts Organometalloid compounds Organofluorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenoxy compound - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Ether - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic metalloid moeity - Organofluoride - Organooxygen 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-difluoro-4-heptoxyphenyl)boronic acid
INCHI
InChI=1S/C13H19BF2O3/c1-2-3-4-5-6-9-19-11-8-7-10(14(17)18)12(15)13(11)16/h7-8,17-18H,2-6,9H2,1H3
InChIKey
YRNVGZHHONVNLO-UHFFFAOYSA-N
Smiles
B(C1=C(C(=C(C=C1)OCCCCCCC)F)F)(O)O
Isomeric SMILES
B(C1=C(C(=C(C=C1)OCCCCCCC)F)F)(O)O
Molecular Weight
272.1
Reaxy-Rn
8340628
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8340628&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
272.100 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
8
Exact Mass
272.14 Da
Monoisotopic Mass
272.14 Da
Topological Polar Surface Area
49.700 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
244.000
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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