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4-bromo-1H-indole-7-carbonitrile - 97%, high purity , CAS No.1167055-46-0
Discover 4-bromo-1H-indole-7-carbonitrile by Aladdin Scientific in 97% for only $494.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
4-bromo-1h-indole-7-carbonitrile | 1167055-46-0 | 4-Bromo-7-cyanoindole | 1H-Indole-7-carbonitrile, 4-bromo- | MFCD11845629 | 4-Bromoindole-7-carbonitrile | SCHEMBL2123782 | AMY9616 | DTXSID70694637 | JRCFPOKROROTNV-UHFFFAOYSA-N | AKOS016010991 | DS-5742 | SB15148 | SY047516 | CS-00
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Indoles
Intermediate Tree Nodes
Not available
Direct Parent
Indoles
Alternative Parents
Benzenoids Aryl bromides Pyrroles Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Indole - Aryl bromide - Aryl halide - Benzenoid - Pyrrole - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Organobromide - Organohalogen compound - Organic nitrogen compound - Cyanide - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
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
4-bromo-1H-indole-7-carbonitrile
INCHI
InChI=1S/C9H5BrN2/c10-8-2-1-6(5-11)9-7(8)3-4-12-9/h1-4,12H
InChIKey
JRCFPOKROROTNV-UHFFFAOYSA-N
Smiles
C1=CC(=C2C=CNC2=C1C#N)Br
Isomeric SMILES
C1=CC(=C2C=CNC2=C1C#N)Br
Molecular Weight
221.057
Reaxy-Rn
21000787
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21000787&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
221.050 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
0
Exact Mass
219.964 Da
Monoisotopic Mass
219.964 Da
Topological Polar Surface Area
39.600 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
220.000
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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