2-Hydroxy-2',3,5-trichlorobenzophenone - ≥95% , CAS No.99585-49-6

CAS: 99585-49-6 Cat. No.: H996837 분자식: C₁₃H₇Cl₃O₂ 분자량: 301.5 EC 번호: 620-729-3 PubChem CID: 2736615

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

• 정식 스마일: C1=CC=C(C(=C1)C(=O)C2=C(C(=CC(=C2)Cl)Cl)O)Cl
• IUPAC Name: (2-chlorophenyl)-(3,5-dichloro-2-hydroxyphenyl)methanone
• InChIKey: NULXTAYCMKNTDL-UHFFFAOYSA-N
• INCHI: 1S/C13H7Cl3O2/c14-7-5-9(13(18)11(16)6-7)12(17)8-3-1-2-4-10(8)15/h1-6,18H
• 이성체 SMILES: C1=CC=C(C(=C1)C(=O)C2=C(C(=CC(=C2)Cl)Cl)O)Cl
• PubChem CID: 2736615
• 분자량: 301.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones P-chlorophenols O-chlorophenols Dichlorobenzenes Benzoyl derivatives Aryl chlorides Vinylogous halides Vinylogous acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - 1,3-dichlorobenzene - 4-halophenol - 2-halophenol - 2-chlorophenol - 4-chlorophenol - Aryl ketone - Halobenzene - Chlorobenzene - Phenol - Aryl halide - Aryl chloride - Vinylogous halide - Vinylogous acid - Ketone - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 301.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 299.951 Da
• Monoisotopic Mass: 299.951 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 311.000
• 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