Ethyl 4-bromo-2-fluorobenzoate - ≥98% , CAS No.474709-71-2

CAS: 474709-71-2 Cat. No.: E589211 분자식: C₉H₈O₂FBr 분자량: 247.06 EC 번호: 812-997-7

GRADE & PURITY ≥98%

Synonyms

AMY6556 | Benzoic acid, 4-bromo-2-fluoro-, ethyl ester | FT-0707353 | SY114529 | A856625 | AKOS009165558 | Ethyl 4-bromo-2-fluorobenzoate | ethyl 4-bromo-2-fluoro-benzoate | Ethyl4-bromo-2-fluorobenzoate | MFCD06204444 | MVDINIAYLXTBKB-UHFFFAOYSA-N | DTXS

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

동의어

AMY6556 | Benzoic acid, 4-bromo-2-fluoro-, ethyl ester | FT-0707353 | SY114529 | A856625 | AKOS009165558 | Ethyl 4-bromo-2-fluorobenzoate | ethyl 4-bromo-2-fluoro-benzoate | Ethyl4-bromo-2-fluorobenzoate | MFCD06204444 | MVDINIAYLXTBKB-UHFFFAOYSA-N | DTXS

사양 및 순도

≥98%

보관 조건

Room temperature,Desiccated

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

508809568

정식 스마일

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

IUPAC Name

ethyl 4-bromo-2-fluorobenzoate

InChIKey

MVDINIAYLXTBKB-UHFFFAOYSA-N

INCHI

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

이성체 SMILES

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

대체 CAS

474709-71-2

분자량

247.06

Reaxy-Rn

10337507

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10337507&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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 2-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Vinylogous halides Carboxylic acid esters Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Bromobenzene - Halobenzene - Fluorobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organic oxygen compound - Organofluoride - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 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