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5-Chloro-6-hydroxybenzo[d]oxazol-2(3H)-one - ≥95%, high purity , CAS No.1750-45-4
Basic Description
Specifications & Purity
≥95%
Storage Temp
Store at 2-8°C,Desiccated
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzoxazoles
Subclass
Benzoxazolones
Intermediate Tree Nodes
Not available
Direct Parent
Benzoxazolones
Alternative Parents
1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzoxazolone - 1-hydroxy-2-unsubstituted benzenoid - Aryl chloride - Aryl halide - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone 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
5-chloro-6-hydroxy-3H-1,3-benzoxazol-2-one
INCHI
InChI=1S/C7H4ClNO3/c8-3-1-4-6(2-5(3)10)12-7(11)9-4/h1-2,10H,(H,9,11)
InChIKey
AGLXDWOTVQZHIQ-UHFFFAOYSA-N
Smiles
C1=C2C(=CC(=C1Cl)O)OC(=O)N2
Isomeric SMILES
C1=C2C(=CC(=C1Cl)O)OC(=O)N2
WGK Germany
2
RTECS
DM5260000
PubChem CID
2734
Molecular Weight
185.56
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
185.560 g/mol
XLogP3
1.400
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
184.988 Da
Monoisotopic Mass
184.988 Da
Topological Polar Surface Area
58.600 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
211.000
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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