4-Chloro-2-methoxyphenol - technical grade , CAS No.16766-30-6

CAS: 16766-30-6 Cat. No.: C476866 Molecular Weight: 158.58 Beilstein Registry Number: 6(4)5614 EC Number: 627-256-1

GRADE & PURITY Technical grade

Synonyms

BDBM50498196 | MFCD00070774 | FT-0618260 | J-010384 | 4-Chloro-2-methoxyphenol # | FVZQMMMRFNURSH-UHFFFAOYSA- | Phenol,4-chloro-2-methoxy- | F20981 | 4-Chloro-2-methoxyphenol, technical grade | PD158369 | 4-CHLOROGUAIACOL | AKOS005207163 | EN300-192546 |

Storage

Room temperature

Specifications

Synonyms

BDBM50498196 | MFCD00070774 | FT-0618260 | J-010384 | 4-Chloro-2-methoxyphenol # | FVZQMMMRFNURSH-UHFFFAOYSA- | Phenol, 4-chloro-2-methoxy- | F20981 | 4-Chloro-2-methoxyphenol, technical grade | PD158369 | 4-CHLOROGUAIACOL | AKOS005207163 | EN300-192546 |

Specifications & Purity

technical grade

Storage

Room temperature

Grade

Technical grade

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)Cl)O
• IUPAC Name: 4-chloro-2-methoxyphenol
• InChIKey: FVZQMMMRFNURSH-UHFFFAOYSA-N
• INCHI: 1S/C7H7ClO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3
• Isomeric SMILES: COC1=C(C=CC(=C1)Cl)O
• Molecular Weight: 158.58
• Beilstein: 6(4)5614
• Reaxy-Rn: 1940516
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1940516&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Phenoxy compounds P-chlorophenols Methoxybenzenes Anisoles Chlorobenzenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Anisole - 4-halophenol - Phenoxy compound - 4-chlorophenol - Phenol ether - Methoxybenzene - Alkyl aryl ether - Halobenzene - Chlorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Ether - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.56
• Boil Point(°C): 241 °C
• Melt Point(°C): 16-17°
• Molecular Weight: 158.580 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 158.013 Da
• Monoisotopic Mass: 158.013 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 108.000
• 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

References

1. Ping Hu, Shengwen Lei, Weiyan Luo, Xiaoqing Huang, Wei Ruan, Yueyuan Ye, Zhifeng Zheng, Dechao Wang, Duo Wang.  (2023)  Recovery of high-purity-4-chloroguaiacol from bleaching wastewater by a heterogeneous extraction method.  JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY,      [PMID:] [10.1002/jctb.7518]