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4-(10-Bromoanthracen-9-yl)benzonitrile - 98.0%, high purity , CAS No.937372-45-7
Basic Description
Synonyms
DTXSID101283379 | 4-(10-Bromo-9-anthracenyl)benzonitrile | SCHEMBL17197655 | MFCD30730126 | 4-(10-Bromoanthracen-9-yl)benzonitrile | B6114 | F18799
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lignans, neolignans and related compounds
Class
Arylnaphthalene lignans
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Arylnaphthalene lignans
Alternative Parents
Anthracenes Benzonitriles Aryl bromides Nitriles Organopnictogen compounds Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Arylnaphthalene lignan skeleton - Anthracene - Benzonitrile - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities.
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
Pubchem Sid
488202643
IUPAC Name
4-(10-bromoanthracen-9-yl)benzonitrile
INCHI
InChI=1S/C21H12BrN/c22-21-18-7-3-1-5-16(18)20(17-6-2-4-8-19(17)21)15-11-9-14(13-23)10-12-15/h1-12H
InChIKey
RNHJKKXBUXNXPB-UHFFFAOYSA-N
Smiles
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2Br)C4=CC=C(C=C4)C#N
Isomeric SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2Br)C4=CC=C(C=C4)C#N
Molecular Weight
358.24
Reaxy-Rn
11079058
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11079058&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
202 °C
Molecular Weight
358.200 g/mol
XLogP3
6.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
357.015 Da
Monoisotopic Mass
357.015 Da
Topological Polar Surface Area
23.800 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
434.000
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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C2526252