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4-Chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile - >98%, high purity , CAS No.883898-93-9
Basic Description
Synonyms
883898-93-9 | 4-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile | 5-CHLORO-2-CYANOPHENYLBORONIC ACID NEOPENTYL GLYCOL ESTER | SCHEMBL9941695 | DTXSID40467870 | JUJHSJFBHCQGCU-UHFFFAOYSA-N | BENZONITRILE, 4-CHLORO-2-(5,5-DIMETHYL-1,3,2-DIOXABORINAN-2-YL)- |
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzonitriles
Intermediate Tree Nodes
Not available
Direct Parent
Benzonitriles
Alternative Parents
Chlorobenzenes Aryl chlorides Boronic acid esters Oxacyclic compounds Organic metalloid salts Nitriles Organopnictogen compounds Organooxygen compounds Organometalloid compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzonitrile - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Carbonitrile - Nitrile - Organoheterocyclic compound - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic metalloid moeity - Organochloride - Organonitrogen compound - Organooxygen compound - Cyanide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
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-chloro-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
INCHI
InChI=1S/C12H13BClNO2/c1-12(2)7-16-13(17-8-12)11-5-10(14)4-3-9(11)6-15/h3-5H,7-8H2,1-2H3
InChIKey
JUJHSJFBHCQGCU-UHFFFAOYSA-N
Smiles
B1(OCC(CO1)(C)C)C2=C(C=CC(=C2)Cl)C#N
Isomeric SMILES
B1(OCC(CO1)(C)C)C2=C(C=CC(=C2)Cl)C#N
Reaxy-Rn
10348372
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10348372&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
249.500 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
249.073 Da
Monoisotopic Mass
249.073 Da
Topological Polar Surface Area
42.300 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
318.000
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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