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

CAS: 1220886-29-2 Cat. No.: M586669 Molecular Weight: 278.03 EC Number: 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

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

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1[N+](=O)[O-])Br)F
• Alternate CAS: 1220886-29-2
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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