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5-bromo-8-chloroisoquinoline - ≥95%, high purity , CAS No.956003-79-5
Basic Description
Synonyms
5-Bromo-8-chloroisoquinoline | 956003-79-5 | Isoquinoline, 5-bromo-8-chloro- | ALUMINUMZIRCONATE | SCHEMBL3394140 | DTXSID00676663 | MFCD07644623 | AKOS015850337 | PS-7556 | AM804609 | CS-0040135 | FT-0685919 | EN300-213778 | A850448 | J-517146 | Z1269141669
Specifications & Purity
≥95%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Isoquinolines and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Isoquinolines and derivatives
Alternative Parents
Pyridines and derivatives Benzenoids Aryl chlorides Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isoquinoline - Benzenoid - Pyridine - Aryl halide - Aryl chloride - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
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
5-bromo-8-chloroisoquinoline
INCHI
InChI=1S/C9H5BrClN/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H
InChIKey
RRKXGHIWLJDUIU-UHFFFAOYSA-N
Smiles
C1=CC(=C2C=CN=CC2=C1Cl)Br
Isomeric SMILES
C1=CC(=C2C=CN=CC2=C1Cl)Br
Molecular Weight
242.5
Reaxy-Rn
22162178
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22162178&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
242.500 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
0
Exact Mass
240.929 Da
Monoisotopic Mass
240.929 Da
Topological Polar Surface Area
12.900 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
165.000
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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