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3-chloro-4-hydroxy-5-methylbenzonitrile - 97%, high purity , CAS No.173900-45-3
Discover 3-chloro-4-hydroxy-5-methylbenzonitrile by Aladdin Scientific in 97% for only $584.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
173900-45-3 | 3-Chloro-5-methyl-4-hydroxybenzonitrile | 3-chloro-4-hydroxy-5-methylbenzonitrile | Benzonitrile, 3-chloro-4-hydroxy-5-methyl- | 3-Chloro-4-hydroxy-5-methyl-benzonitrile | SCHEMBL1175832 | DTXSID60597623 | LCZDCHYPSLUZID-UHFFFAOYSA-N | YGA90045 | MFCD08689583
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenols
Subclass
Cresols
Intermediate Tree Nodes
Not available
Direct Parent
Ortho cresols
Alternative Parents
O-chlorophenols Benzonitriles Toluenes Chlorobenzenes Aryl chlorides Nitriles Organooxygen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzonitrile - 2-halophenol - 2-chlorophenol - O-cresol - Toluene - Chlorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Carbonitrile - Nitrile - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
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
3-chloro-4-hydroxy-5-methylbenzonitrile
INCHI
InChI=1S/C8H6ClNO/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3,11H,1H3
InChIKey
LCZDCHYPSLUZID-UHFFFAOYSA-N
Smiles
CC1=CC(=CC(=C1O)Cl)C#N
Isomeric SMILES
CC1=CC(=CC(=C1O)Cl)C#N
Molecular Weight
167.59
Reaxy-Rn
18364683
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18364683&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
167.590 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
167.014 Da
Monoisotopic Mass
167.014 Da
Topological Polar Surface Area
44.000 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
186.000
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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