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4-(3-Bromophenoxy)-3-fluoroaniline - 98%, high purity , CAS No.1039920-66-5
Basic Description
Synonyms
4-(3-BROMOPHENOXY)-3-FLUOROANILINE | 1039920-66-5 | DTXSID40651873 | MFCD11193297 | AKOS009260893 | BS-25757 | CS-0211318 | A896316
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Diphenylethers
Intermediate Tree Nodes
Not available
Direct Parent
Bromodiphenyl ethers
Alternative Parents
Diarylethers Phenoxy compounds Phenol ethers Aniline and substituted anilines Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Primary amines Organofluorides Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Bromodiphenyl ether - Diaryl ether - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl halide - Aryl fluoride - Ether - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Primary amine - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo 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
4-(3-bromophenoxy)-3-fluoroaniline
INCHI
InChI=1S/C12H9BrFNO/c13-8-2-1-3-10(6-8)16-12-5-4-9(15)7-11(12)14/h1-7H,15H2
InChIKey
ZXQXKGQSJLOELJ-UHFFFAOYSA-N
Smiles
C1=CC(=CC(=C1)Br)OC2=C(C=C(C=C2)N)F
Isomeric SMILES
C1=CC(=CC(=C1)Br)OC2=C(C=C(C=C2)N)F
PubChem CID
28972712
Molecular Weight
282.1
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
282.110 g/mol
XLogP3
3.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
280.985 Da
Monoisotopic Mass
280.985 Da
Topological Polar Surface Area
35.300 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
229.000
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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