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1-(3-Chlorophenyl)pyrazole-4-boronic acid - 98%, high purity , CAS No.1072945-88-0
Basic Description
Synonyms
1-(3-CHLOROPHENYL)PYRAZOLE-4-BORONIC ACID | 1072945-88-0 | (1-(3-Chlorophenyl)-1H-pyrazol-4-yl)boronic acid | [1-(3-chlorophenyl)pyrazol-4-yl]boronic acid | [1-(3-Chlorophenyl)-1h-Pyrazol-4-Yl]boronic Acid | SCHEMBL12805118 | DTXSID30674334 | QQIIJLJSZUIAKB-UHFFFAOYSA-
Specifications & Purity
≥98%
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
Chlorobenzenes Aryl chlorides Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organochlorides Organic oxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenylpyrazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Boronic acid derivative - Boronic acid - Azacycle - Organic metalloid salt - Organochloride - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organic metalloid moeity - 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
[1-(3-chlorophenyl)pyrazol-4-yl]boronic acid
INCHI
InChI=1S/C9H8BClN2O2/c11-8-2-1-3-9(4-8)13-6-7(5-12-13)10(14)15/h1-6,14-15H
InChIKey
QQIIJLJSZUIAKB-UHFFFAOYSA-N
Smiles
B(C1=CN(N=C1)C2=CC(=CC=C2)Cl)(O)O
Isomeric SMILES
B(C1=CN(N=C1)C2=CC(=CC=C2)Cl)(O)O
Molecular Weight
222.4
Reaxy-Rn
22900560
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22900560&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
222.440 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
222.037 Da
Monoisotopic Mass
222.037 Da
Topological Polar Surface Area
58.300 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
220.000
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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