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2-Hydroxymethyl-5-nitrophenylboronic acid, dehydrated - 95%, high purity , CAS No.118803-40-0
Basic Description
Synonyms
118803-40-0 | 6-Nitrobenzo[c][1,2]oxaborol-1(3H)-ol | (2-HYDROXYMETHYL-5-NITRO)BENZENEBORONIC ACID DEHYDRATE | 1-hydroxy-6-nitro-3H-2,1-benzoxaborole | 1-HYDROXY-6-NITRO-2,1-BENZOXABOROLANE | 2-HYDROXYMETHYL-5-NITROPHENYLBORONIC ACID, DEHYDRATED | CHEMBL4175131 | 1,3-D
Specifications & Purity
≥95%
Storage Temp
Store at -20°C,Argon charged
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Application：
2-Hydroxymethyl-5-nitrophenylboronic Acid, dehydrated can be used as reactant/reagent for imprinted polymers as protecting groups for regioselective modification of polyfunctional substrates.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic 1,3-dipolar compounds
Class
Allyl-type 1,3-dipolar organic compounds
Subclass
Organic nitro compounds
Intermediate Tree Nodes
C-nitro compounds
Direct Parent
Nitroaromatic compounds
Alternative Parents
Benzenoids Oxaborole derivatives Boronic acid esters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organic metalloid salts Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Nitroaromatic compound - Benzenoid - Boronic acid ester - 1,2-oxaborole derivative - Boronic acid derivative - Organic oxoazanium - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic zwitterion - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic metalloid moeity - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504762742
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504762742
IUPAC Name
1-hydroxy-6-nitro-3H-2,1-benzoxaborole
INCHI
InChI=1S/C7H6BNO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3,10H,4H2
InChIKey
GFFKBQCIGADRSN-UHFFFAOYSA-N
Smiles
B1(C2=C(CO1)C=CC(=C2)[N+](=O)[O-])O
Isomeric SMILES
B1(C2=C(CO1)C=CC(=C2)[N+](=O)[O-])O
Molecular Weight
178.9
Reaxy-Rn
883292
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=883292&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Acetonitrile (Slightly), DMSO (Slightly)
Sensitivity
Moisture sensitive
Molecular Weight
178.940 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
0
Exact Mass
179.039 Da
Monoisotopic Mass
179.039 Da
Topological Polar Surface Area
75.300 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
219.000
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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