2,4-Dihydroxy-5-tert-butylbenzophenone - ≥97% , CAS No.4211-67-0

CAS: 4211-67-0 Cat. No.: D170276 Molecular Weight: 270.32 EC Number: 622-202-3

GRADE & PURITY ≥97%

Synonyms

4211-67-0|2,4-Dihydroxy-5-tert-butylbenzophenone|5-tert-Butyl-2,4-dihydroxybenzophenone|(5-tert-butyl-2,4-dihydroxyphenyl)-phenylmethanone|(5-(tert-Butyl)-2,4-dihydroxyphenyl)(phenyl)methanone|5-T-Butyl-2,4-dihydroxybenzophenone|(5-tert-Butyl-2,4-dihydrox

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4211-67-0 | 2, 4-Dihydroxy-5-tert-butylbenzophenone | 5-tert-Butyl-2, 4-dihydroxybenzophenone | (5-tert-butyl-2, 4-dihydroxyphenyl)-phenylmethanone | (5-(tert-Butyl)-2, 4-dihydroxyphenyl)(phenyl)methanone | 5-T-Butyl-2, 4-dihydroxybenzophenone | (5-tert-Butyl-2, 4-dihydrox

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=C(C=C(C(=C1)C(=O)C2=CC=CC=C2)O)O
• IUPAC Name: (5-tert-butyl-2,4-dihydroxyphenyl)-phenylmethanone
• InChIKey: HSYUVRRTSSSDJI-UHFFFAOYSA-N
• INCHI: 1S/C17H18O3/c1-17(2,3)13-9-12(14(18)10-15(13)19)16(20)11-7-5-4-6-8-11/h4-10,18-19H,1-3H3
• Isomeric SMILES: CC(C)(C)C1=C(C=C(C(=C1)C(=O)C2=CC=CC=C2)O)O
• WGK Germany: 3
• Molecular Weight: 270.32
• Reaxy-Rn: 2130204
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2130204&ln=

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 Phenylpropanes Resorcinols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Phenylpropane - Benzoyl - Resorcinol - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Ketone - Organic oxide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - 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: 270.320 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 270.126 Da
• Monoisotopic Mass: 270.126 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 339.000
• 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