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4-(3,5-Dimethyl-1H-pyrazol-1-yl)phenylboronic acid - 96%, high purity , CAS No.1025495-85-5
Discover 4-(3,5-Dimethyl-1H-pyrazol-1-yl)phenylboronic acid by Aladdin Scientific in 96% for only $728.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
1025495-85-5 | (4-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl)boronic acid | 4-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)PHENYLBORONIC ACID | [4-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid | [4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]boronic acid | MFCD08572133 | SCHEMBL15332028 | DTXSID0
Specifications & Purity
≥96%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Pyrazoles
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpyrazoles
Alternative Parents
Benzene and substituted derivatives Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpyrazole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Boronic acid derivative - Boronic acid - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organoboron compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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.
Names and Identifiers
IUPAC Name
[4-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid
INCHI
InChI=1S/C11H13BN2O2/c1-8-7-9(2)14(13-8)11-5-3-10(4-6-11)12(15)16/h3-7,15-16H,1-2H3
InChIKey
OJUOPNGDUVRDFU-UHFFFAOYSA-N
Smiles
B(C1=CC=C(C=C1)N2C(=CC(=N2)C)C)(O)O
Isomeric SMILES
B(C1=CC=C(C=C1)N2C(=CC(=N2)C)C)(O)O
Molecular Weight
216
Reaxy-Rn
40420471
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40420471&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
216.050 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
216.107 Da
Monoisotopic Mass
216.107 Da
Topological Polar Surface Area
58.300 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
232.000
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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