Methyl 4-bromo-5-fluoro-2-nitrobenzoate - ≥98% , CAS No.1220886-29-2

CAS: 1220886-29-2 Cat. No.: M586669 Peso molecular: 278.03 Número EC: 873-863-1

GRADE & PURITY ≥98%

Synonyms

SY040580 | Benzoic acid, 4-bromo-5-fluoro-2-nitro-, methyl ester | 4-Bromo-5-fluoro-2-nitro-benzoic acid methyl ester | EN300-192821 | SCHEMBL2609072 | Methyl-4-bromo-5-fluoro-2-nitrobenzoate | Methyl4-bromo-5-fluoro-2-nitrobenzoate | Methyl 4-bromo-5-flu

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

SY040580 | Benzoic acid, 4-bromo-5-fluoro-2-nitro-, methyl ester | 4-Bromo-5-fluoro-2-nitro-benzoic acid methyl ester | EN300-192821 | SCHEMBL2609072 | Methyl-4-bromo-5-fluoro-2-nitrobenzoate | Methyl4-bromo-5-fluoro-2-nitrobenzoate | Methyl 4-bromo-5-flu

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC(=C(C=C1[N+](=O)[O-])Br)F
• IUPAC Name: methyl 4-bromo-5-fluoro-2-nitrobenzoate
• InChIKey: HPMNCYDJGIMYKN-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrFNO4/c1-15-8(12)4-2-6(10)5(9)3-7(4)11(13)14/h2-3H,1H3
• Isómeros SMILES: COC(=O)C1=CC(=C(C=C1[N+](=O)[O-])Br)F
• CAS alternativo: 1220886-29-2
• Peso molecular: 278.03
• Reaxy-Rn: 20254439
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20254439&ln=

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: Nitrobenzoic acids and derivatives
• Alternative Parents: 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organobromides Organofluorides Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - 3-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 - Methyl ester - 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 - Monocarboxylic acid or derivatives - Organic oxoazanium - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 278.030 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 276.939 Da
• Monoisotopic Mass: 276.939 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 270.000
• 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