Methyl 2-(4-bromo-2-nitrophenyl)acetate - ≥96% , CAS No.100487-82-9

CAS: 100487-82-9 Cat. No.: M178704 Peso molecular: 274.1 Número EC: 800-912-6

GRADE & PURITY ≥96%

Synonyms

MFCD09027267 | (4-bromo-2-nitro-phenyl)-acetic acid methyl ester | SY103834 | Methyl 4-bromo-2-nitrophenylacetate | methyl 2-(4-bromo-2-nitrophenyl) acetate | AS-68362 | KHXUTOLCCFWPDH-UHFFFAOYSA-N | AKOS015835562 | methyl (4-bromo-2-nitrophenyl)acetate |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD09027267 | (4-bromo-2-nitro-phenyl)-acetic acid methyl ester | SY103834 | Methyl 4-bromo-2-nitrophenylacetate | methyl 2-(4-bromo-2-nitrophenyl) acetate | AS-68362 | KHXUTOLCCFWPDH-UHFFFAOYSA-N | AKOS015835562 | methyl (4-bromo-2-nitrophenyl)acetate |

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488198965
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198965
• Sonrisas canónicas: COC(=O)CC1=C(C=C(C=C1)Br)[N+](=O)[O-]
• IUPAC Name: methyl 2-(4-bromo-2-nitrophenyl)acetate
• InChIKey: KHXUTOLCCFWPDH-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrNO4/c1-15-9(12)4-6-2-3-7(10)5-8(6)11(13)14/h2-3,5H,4H2,1H3
• Isómeros SMILES: COC(=O)CC1=C(C=C(C=C1)Br)[N+](=O)[O-]
• Peso molecular: 274.1
• Reaxy-Rn: 5869176
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5869176&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Bromobenzenes Aryl bromides Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 274.070 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 272.964 Da
• Monoisotopic Mass: 272.964 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 253.000
• 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