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7-Bromoquinoline-3-carbonitrile - 97%, high purity , CAS No.1375108-40-9
Basic Description
Synonyms
7-Bromoquinoline-3-carbonitrile | 1375108-40-9 | 3-Quinolinecarbonitrile, 7-bromo- | SCHEMBL4535704 | DTXSID80739765 | QFRSJDDDOGXJKX-UHFFFAOYSA-N | AMY26401 | MFCD23163823 | AKOS022174078 | DS-6007 | SB71708 | CS-0041777 | K10031 | EN300-2905594
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Haloquinolines
Intermediate Tree Nodes
Not available
Direct Parent
Haloquinolines
Alternative Parents
Pyridines and derivatives Benzenoids Aryl bromides Heteroaromatic compounds Nitriles Azacyclic compounds Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Haloquinoline - Aryl bromide - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Organobromide - Organohalogen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as haloquinolines. These are compounds containing a quinoline moiety, which is substituted at one or more ring positions by n halogen atom.
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
7-bromoquinoline-3-carbonitrile
INCHI
InChI=1S/C10H5BrN2/c11-9-2-1-8-3-7(5-12)6-13-10(8)4-9/h1-4,6H
InChIKey
QFRSJDDDOGXJKX-UHFFFAOYSA-N
Smiles
C1=CC(=CC2=NC=C(C=C21)C#N)Br
Isomeric SMILES
C1=CC(=CC2=NC=C(C=C21)C#N)Br
Molecular Weight
233.06
Reaxy-Rn
23424699
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23424699&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
233.060 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
231.964 Da
Monoisotopic Mass
231.964 Da
Topological Polar Surface Area
36.700 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
232.000
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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