4-Acetoxy-3'-bromobenzophenone - ≥90% , CAS No.890099-46-4

CAS: 890099-46-4 Cat. No.: A986563 분자식: C₁₅H₁₁BrO₃ 분자량: 319.154 PubChem CID: 24723005

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

사양 및 순도

≥90%

보관 조건

Room temperature

순수함

≥90%

이름과 식별자

• 정식 스마일: CC(=O)OC1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)Br
• IUPAC Name: [4-(3-bromobenzoyl)phenyl] acetate
• InChIKey: RTEQVISIZXTINW-UHFFFAOYSA-N
• INCHI: 1S/C15H11BrO3/c1-10(17)19-14-7-5-11(6-8-14)15(18)12-3-2-4-13(16)9-12/h2-9H,1H3
• 이성체 SMILES: CC(=O)OC1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)Br
• PubChem CID: 24723005
• 분자량: 319.154

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 Phenol esters Phenoxy compounds Benzoyl derivatives Bromobenzenes Aryl bromides Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Phenol ester - Phenoxy compound - Benzoyl - Aryl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organobromide - Organooxygen compound - 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: 319.150 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 317.989 Da
• Monoisotopic Mass: 317.989 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 334.000
• 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