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4-Aminocarbonylphenylboronic acid, pinacol ester , CAS No.179117-44-3
Discover 4-Aminocarbonylphenylboronic acid, pinacol ester by Aladdin Scientific in for only $23.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
179117-44-3 | 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide | 4-Aminocarbonylphenylboronic acid pinacol ester | 4-aminocarbonylphenylboronic acid, pinacol ester | 4-(Aminocarbonyl)phenylboronic acid pinacol ester | 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborol
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Benzamides
Alternative Parents
Benzoyl derivatives Dioxaborolanes Boronic acid esters Primary carboxylic acid amides Oxacyclic compounds Organic metalloid salts Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzamide - Benzoyl - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organonitrogen compound - Organoboron compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Organic salt - Organopnictogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to 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
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
INCHI
InChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H2,15,16)
InChIKey
NWEMAGLLVQDEKL-UHFFFAOYSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)N
Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)N
Molecular Weight
247.1
Reaxy-Rn
14212799
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14212799&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
247.100 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
247.138 Da
Monoisotopic Mass
247.138 Da
Topological Polar Surface Area
61.600 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
319.000
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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