Methyl 1-(4-Bromophenyl)-4-oxocyclohexanecarboxylate - ≥95% , CAS No.1384265-30-8

CAS: 1384265-30-8 Cat. No.: M735020 Fórmula: C₁₄H₁₅BrO₃ Peso molecular: 311.17 PubChem CID: 71742255

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Propriedades do produto

ALogP

2.4

Nomes e identificadores

Sorrisos canónicos

COC(=O)C1(CCC(=O)CC1)C2=CC=C(C=C2)Br

IUPAC Name

methyl 1-(4-bromophenyl)-4-oxocyclohexane-1-carboxylate

InChIKey

KWRSQQQEMTWZTI-UHFFFAOYSA-N

INCHI

1S/C14H15BrO3/c1-18-13(17)14(8-6-12(16)7-9-14)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3

SMILES isoméricas

COC(=O)C1(CCC(=O)CC1)C2=CC=C(C=C2)Br

PubChem CID

71742255

Peso molecular

311.17

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 Methyl esters Cyclic ketones Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl bromide - Aryl halide - Methyl ester - Cyclic ketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organobromide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 311.170 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 310.02 Da
• Monoisotopic Mass: 310.02 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 322.000
• 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