Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
분류	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 Bromobenzenes Aryl bromides Primary amines Organopnictogen compounds Organobromides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Bromodiphenyl ether - Diaryl ether - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Ether - Primary amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
설명	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
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. DOI: 10.1186/s13321-016-0174-y

3D 구조

관련 대상(비인간)

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Mapt Microtubule-associated protein tau (6 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FTL Ferritin light chain (43324 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

인증서(CoA, COO, BSE/TSE 및 분석 차트)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

화학 및 물리적 특성

분자량	264.120 g/mol
XLogP3	2.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	262.995 Da
Monoisotopic Mass	262.995 Da
Topological Polar Surface Area	35.300 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	184.000
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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리뷰

정식 스마일	C1=CC(=CC=C1N)OC2=CC=C(C=C2)Br
IUPAC Name	4-(4-bromophenoxy)aniline
InChIKey	ZQMNUMBREHBKEB-UHFFFAOYSA-N
INCHI	1S/C12H10BrNO/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2
이성체 SMILES	C1=CC(=CC=C1N)OC2=CC=C(C=C2)Br
WGK 독일	3
분자량	264.12
Reaxy-Rn	782541
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=782541&ln=

4-(4-Bromophenoxy)aniline - ≥97% , CAS No.31465-35-7

Specifications