[2-(2,4-Dichlorophenoxy)phenyl]methanol , CAS No.361212-70-6

CAS: 361212-70-6 Cat. No.: D1063408 분자식: C₁₃H₁₀Cl₂O₂ 분자량: 269.13 PubChem CID: 2763668

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C1=CC=C(C(=C1)CO)OC2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: [2-(2,4-dichlorophenoxy)phenyl]methanol
• InChIKey: DLYGGEPMVDZHRV-UHFFFAOYSA-N
• INCHI: 1S/C13H10Cl2O2/c14-10-5-6-13(11(15)7-10)17-12-4-2-1-3-9(12)8-16/h1-7,16H,8H2
• 이성체 SMILES: C1=CC=C(C(=C1)CO)OC2=C(C=C(C=C2)Cl)Cl
• PubChem CID: 2763668
• 분자량: 269.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Dichlorobenzenes Benzyl alcohols Aryl chlorides Primary alcohols Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Benzyl alcohol - Phenol ether - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Ether - Alcohol - Organohalogen compound - Organochloride - Organooxygen compound - Primary alcohol - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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

화학 및 물리적 특성

• 분자량: 269.120 g/mol
• XLogP3: 4.500
• 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: 237.000
• 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