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3-(2-Nitroethyl)phenylboronic acid - 97%, high purity , CAS No.957034-42-3
Basic Description
Synonyms
3-(2-Nitroethyl)phenylboronic acid | 957034-42-3 | (3-(2-Nitroethyl)phenyl)boronic acid | [3-(2-nitroethyl)phenyl]boronic acid | 3-(2-Nitroethyl)benzeneboronic acid | (3-(2-Nitroethyl)phenyl)boronicacid | SCHEMBL2556534 | DTXSID50657407 | MFCD09258757 | AKOS006346257 | BS-29
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
C-nitro compounds Boronic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Monocyclic benzene moiety - Boronic acid derivative - Boronic acid - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic metalloid salt - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic salt - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
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
[3-(2-nitroethyl)phenyl]boronic acid
INCHI
InChI=1S/C8H10BNO4/c11-9(12)8-3-1-2-7(6-8)4-5-10(13)14/h1-3,6,11-12H,4-5H2
InChIKey
HOZJBURWRYFEIC-UHFFFAOYSA-N
Smiles
B(C1=CC(=CC=C1)CC[N+](=O)[O-])(O)O
Isomeric SMILES
B(C1=CC(=CC=C1)CC[N+](=O)[O-])(O)O
PubChem CID
44119798
Molecular Weight
195
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
194.980 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
195.07 Da
Monoisotopic Mass
195.07 Da
Topological Polar Surface Area
86.300 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
194.000
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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