1-(4-Bromophenyl)-4-oxocyclohexanecarboxylic Acid - ≥95% , CAS No.887978-75-8

CAS: 887978-75-8 Cat. No.: O692177 Formula: C₁₃H₁₃BrO₃ Peso molecolare: 297.14 PubChem CID: 20453358

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Proprietà del prodotto

• ALogP: 2.1

Nomi e identificatori

• Sorrisi canonici: C1CC(CCC1=O)(C2=CC=C(C=C2)Br)C(=O)O
• IUPAC Name: 1-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid
• InChIKey: HLQYZWCMJDKGRW-UHFFFAOYSA-N
• INCHI: 1S/C13H13BrO3/c14-10-3-1-9(2-4-10)13(12(16)17)7-5-11(15)6-8-13/h1-4H,5-8H2,(H,16,17)
• Isomeri SMILES: C1CC(CCC1=O)(C2=CC=C(C=C2)Br)C(=O)O
• PubChem CID: 20453358
• Peso molecolare: 297.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl bromide - Aryl halide - Cyclic ketone - Ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 297.140 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 296.005 Da
• Monoisotopic Mass: 296.005 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 309.000
• 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