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3-(4-BROMOPHENYL)-5-ISOXAZOLAMINE , CAS No.119162-53-7
Basic Description
Synonyms
119162-53-7 | 3-(4-Bromophenyl)isoxazol-5-amine | 3-(4-bromophenyl)-1,2-oxazol-5-amine | 3-(4-Bromophenyl)-5-isoxazolamine | 3-(4-BROMO-PHENYL)ISOXAZOL-5-YLAMINE | 5-Amino-3-(4-bromophenyl)isoxazole | MFCD06199354 | 5-Isoxazolamine, 3-(4-bromophenyl)- | ChemDiv2_002950 | S
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Halobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Bromobenzenes
Alternative Parents
Primary aromatic amines Aryl bromides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Bromobenzene - Aryl bromide - Aryl halide - Primary aromatic amine - Azole - Heteroaromatic compound - Isoxazole - Oxacycle - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Primary amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
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
3-(4-bromophenyl)-1,2-oxazol-5-amine
INCHI
InChI=1S/C9H7BrN2O/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,11H2
InChIKey
RKWRDXQHQYRFCX-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1C2=NOC(=C2)N)Br
Isomeric SMILES
C1=CC(=CC=C1C2=NOC(=C2)N)Br
Molecular Weight
239.073
Reaxy-Rn
8763324
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8763324&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
239.070 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
237.974 Da
Monoisotopic Mass
237.974 Da
Topological Polar Surface Area
52.100 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
171.000
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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