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2-Bromo-5-nitrobenzenesulfonyl chloride - ≥95%, high purity , CAS No.98130-55-3
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonyl compounds
Intermediate Tree Nodes
Benzenesulfonyl halides
Direct Parent
Benzenesulfonyl chlorides
Alternative Parents
Nitrobenzenes Nitroaromatic compounds Bromobenzenes Aryl bromides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzenesulfonyl chloride - Nitrobenzene - Nitroaromatic compound - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Organic nitro compound - C-nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organobromide - Organosulfur compound - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom.
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
2-bromo-5-nitrobenzenesulfonyl chloride
INCHI
InChI=1S/C6H3BrClNO4S/c7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h1-3H
InChIKey
OGKGGBNPVRGQQN-UHFFFAOYSA-N
Smiles
C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)Cl)Br
Isomeric SMILES
C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)Cl)Br
PubChem CID
4738384
Molecular Weight
300.51
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
300.510 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
298.865 Da
Monoisotopic Mass
298.865 Da
Topological Polar Surface Area
88.300 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
322.000
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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