3,5-Dichloro-4-(phenylmethoxy)phenol - ≥95% , CAS No.186805-79-8

CAS: 186805-79-8 Cat. No.: D1326370 PubChem CID: 11108381

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC2=C(C=C(C=C2Cl)O)Cl
• IUPAC Name: 3,5-dichloro-4-phenylmethoxyphenol
• InChIKey: YPMZAYVEEAAJHT-UHFFFAOYSA-N
• INCHI: 1S/C13H10Cl2O2/c14-11-6-10(16)7-12(15)13(11)17-8-9-4-2-1-3-5-9/h1-7,16H,8H2
• Isomeric SMILES: C1=CC=C(C=C1)COC2=C(C=C(C=C2Cl)O)Cl
• PubChem CID: 11108381

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 4-alkoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 4-alkoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-alkoxyphenols
• Alternative Parents: Phenoxy compounds Phenol ethers M-chlorophenols Dichlorobenzenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-alkoxyphenol - Phenoxy compound - 1,3-dichlorobenzene - 3-halophenol - 3-chlorophenol - Phenol ether - Alkyl aryl ether - Chlorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Aryl halide - Aryl chloride - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring.
• 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: 269.120 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 268.006 Da
• Monoisotopic Mass: 268.006 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 219.000
• 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