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9，10-Bis(4-Ethoxyphenyl)-2-Chloroanthracene - ≥98%, high purity , CAS No.135965-21-8
Basic Description
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
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 Chloronaphthalenes Phenoxy compounds Phenol ethers Alkyl aryl ethers Aryl chlorides Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Arylnaphthalene lignan skeleton - Anthracene - Chloronaphthalene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organooxygen 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
IUPAC Name
2-chloro-9,10-bis(4-ethoxyphenyl)anthracene
INCHI
InChI=1S/C30H25ClO2/c1-3-32-23-14-9-20(10-15-23)29-25-7-5-6-8-26(25)30(28-19-22(31)13-18-27(28)29)21-11-16-24(17-12-21)33-4-2/h5-19H,3-4H2,1-2H3
InChIKey
RFVZBUUPBPFZMH-UHFFFAOYSA-N
Smiles
CCOC1=CC=C(C=C1)C2=C3C=CC(=CC3=C(C4=CC=CC=C42)C5=CC=C(C=C5)OCC)Cl
Isomeric SMILES
CCOC1=CC=C(C=C1)C2=C3C=CC(=CC3=C(C4=CC=CC=C42)C5=CC=C(C=C5)OCC)Cl
Alternate CAS
135965-21-8
PubChem CID
21715448
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
453.000 g/mol
XLogP3
9.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
6
Exact Mass
452.154 Da
Monoisotopic Mass
452.154 Da
Topological Polar Surface Area
18.500 Ų
Heavy Atom Count
33
Formal Charge
0
Complexity
594.000
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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