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4-Hydroxy-3-nitrophenylboronic acid pinacol ester , CAS No.1072945-08-4
Discover 4-Hydroxy-3-nitrophenylboronic acid pinacol ester by Aladdin Scientific in for only $63.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
AT16985 | 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol | 4-Hydroxy-3-nitrobenzeneboronic acid, pinacol ester | 1072945-08-4 | MFCD08458188 | J-001767 | AKOS015960187 | SCHEMBL14158127 | YCZPFDHFMRUGAF-UHFFFAOYSA-N | XSB94508 | DTXSID10590
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenols
Subclass
Nitrophenols
Intermediate Tree Nodes
Not available
Direct Parent
Nitrophenols
Alternative Parents
Nitrobenzenes Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Boronic acid esters Dioxaborolanes Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic metalloid salts Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organic zwitterions Organometalloid compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Nitrophenol - Nitrobenzene - Nitroaromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - C-nitro compound - Organic nitro compound - Oxacycle - Organic metalloid salt - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organonitrogen compound - Organic oxygen compound - Organic metalloid moeity - Organic nitrogen compound - Organooxygen compound - Organic zwitterion - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
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-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
INCHI
InChI=1S/C12H16BNO5/c1-11(2)12(3,4)19-13(18-11)8-5-6-10(15)9(7-8)14(16)17/h5-7,15H,1-4H3
InChIKey
YCZPFDHFMRUGAF-UHFFFAOYSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)O)[N+](=O)[O-]
Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)O)[N+](=O)[O-]
Molecular Weight
265.07
Reaxy-Rn
28083914
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28083914&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
265.070 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
265.112 Da
Monoisotopic Mass
265.112 Da
Topological Polar Surface Area
84.500 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
352.000
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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