T-Butyl 4-fluorobenzoate - ≥98% , CAS No.58656-98-7

CAS: 58656-98-7 Cat. No.: T185389 Peso molecular: 196.22 Número EC: 691-014-1 PubChem CID: 2736444

GRADE & PURITY ≥98%

Synonyms

tert-Butyl4-Fluorobenzoate | Benzoic acid, 4-fluoro-, 1,1-dimethylethyl ester | tert-butyl 4-fluorobenzoate | 4-fluorobenzoic acid tert-butyl ester | t-butyl-4-fluorobenzoate | MFCD01320759

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

tert-Butyl4-Fluorobenzoate | Benzoic acid, 4-fluoro-, 1, 1-dimethylethyl ester | tert-butyl 4-fluorobenzoate | 4-fluorobenzoic acid tert-butyl ester | t-butyl-4-fluorobenzoate | MFCD01320759

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)C1=CC=C(C=C1)F
• IUPAC Name: tert-butyl 4-fluorobenzoate
• InChIKey: ZZLARVGXLOCKHG-UHFFFAOYSA-N
• INCHI: 1S/C11H13FO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)C1=CC=C(C=C1)F
• PubChem CID: 2736444
• Peso molecular: 196.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 4-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Aryl fluorides Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Propiedades químicas y físicas

• Peso molecular: 196.220 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 196.09 Da
• Monoisotopic Mass: 196.09 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 200.000
• 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