4-Chloro-o-cresol - ≥90%(GC) , CAS No.1570-64-5

CAS: 1570-64-5 Cat. No.: C153523 Molecular Weight: 142.58 EC Number: 216-381-3

GRADE & PURITY ≥90%(GC)

Synonyms

FT-0618235 | 2-Methyl-4-chlorophenol | 4-Chloro-2-methylphenol, 97% | 4-Chloro-2-methylphenol 100 microg/mL in Acetonitrile | BRN 1906684 | CHEBI:1800 | 4-06-00-01987 (Beilstein Handbook Reference) | 4-Chloro-2-methylphenol, analytical standard | 4-Chloro

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

4-Chloro-2-methylphenol is a transformation/degredation product of herbicides found in the environment through landfills and runoff.

Specifications

Synonyms

FT-0618235 | 2-Methyl-4-chlorophenol | 4-Chloro-2-methylphenol, 97% | 4-Chloro-2-methylphenol 100 microg/mL in Acetonitrile | BRN 1906684 | CHEBI:1800 | 4-06-00-01987 (Beilstein Handbook Reference) | 4-Chloro-2-methylphenol, analytical standard | 4-Chloro

Specifications & Purity

≥90%(GC)

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥90%(GC)

Names and Identifiers

• Pubchem Sid: 488182036
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182036
• Canonical Smiles: CC1=C(C=CC(=C1)Cl)O
• IUPAC Name: 4-chloro-2-methylphenol
• InChIKey: RHPUJHQBPORFGV-UHFFFAOYSA-N
• INCHI: 1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)Cl)O
• WGK Germany: 2
• RTECS: GO7120000
• UN Number: 2669
• Packing Group: II
• Molecular Weight: 142.58
• Reaxy-Rn: 1906684
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906684&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: P-chlorophenols Toluenes Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halophenol - O-cresol - 4-chlorophenol - Chlorobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Aryl halide - Aryl chloride - Monocyclic benzene moiety - Organochloride - Organohalogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - 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: a small molecule

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

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Aspergillus niger (16508 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water; Degree of Solubility in water: > 1 grm/l; Soluble in Methanol
• Sensitivity: air sensitive
• Flash Point(°F): 172.4 °F
• Flash Point(°C): 78 °C
• Boil Point(°C): 220-225 °C
• Melt Point(°C): 43-46°C
• Molecular Weight: 142.580 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 142.019 Da
• Monoisotopic Mass: 142.019 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 94.900
• 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

References

1. Xiuling Xu, Fan Hu, Saisai Yan, Jianguang Lin, Qing Li, Qi Shuai.  (2016)  Eco-friendly microwave synthesis of Mg(II) phenoxy carboxylic acid coordination compounds with specific motifs driven by multiple hydrogen bonding.  RSC Advances,  6  (72): (67610-67618).  [PMID:] [10.1039/C6RA09589E]

2. Xiuling Xu, Saisai Yan, Fan Hu, Wei Zhao, Qi Shuai.  (2016)  Calcium coordination compounds based on phenoxyacetic acids: microwave synthesis, thermostability and influences on the crystal structures of chlorine substituent group on ligands.  JOURNAL OF COORDINATION CHEMISTRY,      [PMID:] [10.1080/00958972.2015.1126259]

3. Dina F. Katowah, Gharam I. Mohammed, Dyab A. Al-Eryani, Tariq R. Sobahi, Mahmoud A. Hussein.  (2020)  Rapid and sensitive electrochemical sensor of cross-linked polyaniline/oxidized carbon nanomaterials core-shell nanocomposites for determination of 2,4-dichlorophenol.  PLoS One,  15  (6): (e0234815).  [PMID:32584837] [10.1371/journal.pone.0234815]