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6-Bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine - 96%, high purity , CAS No.1256255-94-3
Basic Description
Synonyms
1256255-94-3 | 6-Bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine | 6-Bromo-8-fluoro-3,4-dihydro-2H-benzo[b][1,4]oxazine | SCHEMBL13035938 | DTXSID20716494 | MFCD20441897 | AKOS015888597 | AS-43390 | CS-0209191 | EN300-3034647 | A890148 | A1-23776 | 2H-1,4-Benzoxazine, 6-bromo-8-fl
Specifications & Purity
≥96%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzoxazines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzoxazines
Alternative Parents
Benzomorpholines Secondary alkylarylamines Alkyl aryl ethers Benzenoids Aryl fluorides Aryl bromides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organofluorides Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzomorpholine - Benzoxazine - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl fluoride - Aryl halide - Benzenoid - Oxazinane - Oxacycle - Azacycle - Ether - Secondary amine - Organobromide - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen 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
6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazine
INCHI
InChI=1S/C8H7BrFNO/c9-5-3-6(10)8-7(4-5)11-1-2-12-8/h3-4,11H,1-2H2
InChIKey
HPXAPSFLFJWDJH-UHFFFAOYSA-N
Smiles
C1COC2=C(N1)C=C(C=C2F)Br
Isomeric SMILES
C1COC2=C(N1)C=C(C=C2F)Br
Molecular Weight
232.1
Reaxy-Rn
33696727
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33696727&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
232.050 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
230.97 Da
Monoisotopic Mass
230.97 Da
Topological Polar Surface Area
21.300 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
169.000
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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