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2-Amino-4-chloro-5-methyl-benzonitrile , CAS No.289686-80-2
Discover 2-Amino-4-chloro-5-methyl-benzonitrile by Aladdin Scientific in for only $1,941.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
289686-80-2 | 2-AMINO-4-CHLORO-5-METHYLBENZONITRILE | 2-amino-4-chloro-5-methyl-benzonitrile | 2-Cyano-5-chloro-4-methylaniline | SCHEMBL404910 | DTXSID50445987 | UUWBRWXXBHDPMM-UHFFFAOYSA-N | 5-chloro-2-cyano-4-methylaniline | AB3018 | MFCD08437620 | AKOS006290621 | SB36404 | A
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzonitriles
Intermediate Tree Nodes
Not available
Direct Parent
Benzonitriles
Alternative Parents
Aniline and substituted anilines Aminotoluenes Chlorobenzenes Aryl chlorides Nitriles Primary amines Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzonitrile - Aniline or substituted anilines - Aminotoluene - Chlorobenzene - Halobenzene - Toluene - Aryl halide - Aryl chloride - Nitrile - Carbonitrile - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
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-amino-4-chloro-5-methylbenzonitrile
INCHI
InChI=1S/C8H7ClN2/c1-5-2-6(4-10)8(11)3-7(5)9/h2-3H,11H2,1H3
InChIKey
UUWBRWXXBHDPMM-UHFFFAOYSA-N
Smiles
CC1=CC(=C(C=C1Cl)N)C#N
Isomeric SMILES
CC1=CC(=C(C=C1Cl)N)C#N
Molecular Weight
166.61
Reaxy-Rn
9191484
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9191484&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
166.610 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
166.03 Da
Monoisotopic Mass
166.03 Da
Topological Polar Surface Area
49.800 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
184.000
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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