3-chloro-4-hydroxy-5-methylbenzonitrile - ≥97% , CAS No.173900-45-3

CAS: 173900-45-3 Cat. No.: C174974 Molecular Weight: 167.59

GRADE & PURITY ≥97%

Synonyms

A811582 | 3-chloro-4-hydroxy-5-methylbenzonitrile | 3-Chloro-4-hydroxy-5-methyl-benzonitrile | YGA90045 | LCZDCHYPSLUZID-UHFFFAOYSA-N | W-206057 | AS-32998 | MFCD08689583 | 3-chloranyl-5-methyl-4-oxidanyl-benzenecarbonitrile | AKOS006290006 | 3-Chloro-5-m

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A811582 | 3-chloro-4-hydroxy-5-methylbenzonitrile | 3-Chloro-4-hydroxy-5-methyl-benzonitrile | YGA90045 | LCZDCHYPSLUZID-UHFFFAOYSA-N | W-206057 | AS-32998 | MFCD08689583 | 3-chloranyl-5-methyl-4-oxidanyl-benzenecarbonitrile | AKOS006290006 | 3-Chloro-5-m

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1O)Cl)C#N
• IUPAC Name: 3-chloro-4-hydroxy-5-methylbenzonitrile
• InChIKey: LCZDCHYPSLUZID-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClNO/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3,11H,1H3
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Cresols

• 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.

DOI: 10.1186/s13321-016-0174-y

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