Ethyl 4-bromo-3-fluorobenzoate - ≥96% , CAS No.1130165-74-0

CAS: 1130165-74-0 Cat. No.: E189743 Summenformel: C₉H₈BrFO₂ Molekulargewicht: 247.06 EG-Nummer: 812-998-2

GRADE & PURITY ≥96%

Synonyms

SY102827 | A894499 | Benzoic acid, 4-bromo-3-fluoro-, ethyl ester | DTXSID70608471 | DS-5842 | SCHEMBL664187 | AKOS010973567 | 4-BROMO-3-FLUOROBENZOIC ACID ETHYL ESTER | 4-Bromo-3-fluoro-benzoic acid ethyl ester | DDINDBNRZWUYBR-UHFFFAOYSA-N | ETHYL4-BROM

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

SY102827 | A894499 | Benzoic acid, 4-bromo-3-fluoro-, ethyl ester | DTXSID70608471 | DS-5842 | SCHEMBL664187 | AKOS010973567 | 4-BROMO-3-FLUOROBENZOIC ACID ETHYL ESTER | 4-Bromo-3-fluoro-benzoic acid ethyl ester | DDINDBNRZWUYBR-UHFFFAOYSA-N | ETHYL4-BROM

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

Pubchem Sid

488199799

Kanonisches Lächeln

CCOC(=O)C1=CC(=C(C=C1)Br)F

IUPAC Name

ethyl 4-bromo-3-fluorobenzoate

InChIKey

DDINDBNRZWUYBR-UHFFFAOYSA-N

INCHI

1S/C9H8BrFO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3

Isomere SMILES

CCOC(=O)C1=CC(=C(C=C1)Br)F

Molekulargewicht

247.06

Reaxy-Rn

19712580

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19712580&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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 3-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Carboxylic acid esters Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Fluorobenzene - Bromobenzene - Aryl halide - Aryl fluoride - Aryl bromide - Carboxylic acid ester - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organofluoride - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 247.060 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 245.969 Da
• Monoisotopic Mass: 245.969 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• 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