Ethyl 4-bromo-2-fluoro-5-nitrobenzoate - ≥95% , CAS No.1156940-29-2

CAS: 1156940-29-2 Cat. No.: E1233128 Formula: C₉H₇NO₄FBr Peso molecolare: 292.05 PubChem CID: 43449001

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CCOC(=O)C1=CC(=C(C=C1F)Br)[N+](=O)[O-]

IUPAC Name

ethyl 4-bromo-2-fluoro-5-nitrobenzoate

InChIKey

GURCEFIKFODWPA-UHFFFAOYSA-N

INCHI

1S/C9H7BrFNO4/c1-2-16-9(13)5-3-8(12(14)15)6(10)4-7(5)11/h3-4H,2H2,1H3

Isomeri SMILES

CCOC(=O)C1=CC(=C(C=C1F)Br)[N+](=O)[O-]

PubChem CID

43449001

Peso molecolare

292.05

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Vinylogous halides Carboxylic acid esters Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic salts Organic oxides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organobromides Organofluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoate ester - Nitrobenzene - Benzoyl - Nitroaromatic compound - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl halide - Aryl fluoride - Vinylogous halide - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organobromide - Organic cation - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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: 292.060 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 290.954 Da
• Monoisotopic Mass: 290.954 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 283.000
• 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