2'-Chloro-2-hydroxy-5-methylbenzophenone - ≥98% , CAS No.6280-52-0

CAS: 6280-52-0 Cat. No.: C1345632 Formula: ClCH₆H₄COC₆H₃(OH)CH₃ Molecular Weight: 246.69 EC Number: 621-245-5 PubChem CID: 223480

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

Canonical Smiles

CC1=CC(=C(C=C1)O)C(=O)C2=CC=CC=C2Cl

IUPAC Name

(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methanone

InChIKey

BXAARESMPHIJGG-UHFFFAOYSA-N

INCHI

1S/C14H11ClO2/c1-9-6-7-13(16)11(8-9)14(17)10-4-2-3-5-12(10)15/h2-8,16H,1H3

Isomeric SMILES

CC1=CC(=C(C=C1)O)C(=O)C2=CC=CC=C2Cl

WGK Germany

3

PubChem CID

223480

Molecular Weight

246.69

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Para cresols Benzoyl derivatives Toluenes Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Vinylogous halides Vinylogous acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoyl - Aryl ketone - P-cresol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Toluene - Phenol - Halobenzene - Aryl chloride - Aryl halide - Vinylogous acid - Vinylogous halide - Ketone - Organochloride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 246.690 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 246.045 Da
• Monoisotopic Mass: 246.045 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 279.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 6280-52-0, the molecular formula is ClCH6H4COC6H3(OH)CH3, and the molecular weight is 246.69 g/mol. InChIKey BXAARESMPHIJGG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.