5-Bromo-2-nitrobenzoic acid methyl ester - ≥98% , CAS No.883554-93-6

CAS: 883554-93-6 Cat. No.: B283854 Peso molecular: 260.04

GRADE & PURITY ≥98%

Synonyms

5-Bromo-2-nitrobenzoic acid methyl ester | 5-Bromo-2-nitro-benzoic acid methyl ester | CL8577 | MFCD00092886 | SY064186 | DS-12971 | J-522454 | AKOS015852132 | AM84019 | SCHEMBL1667720 | DTXSID90590460 | FT-0650910 | SB73981 | Methyl 5-bromo-2-nitrobenzoa

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

5-Bromo-2-nitrobenzoic acid methyl ester | 5-Bromo-2-nitro-benzoic acid methyl ester | CL8577 | MFCD00092886 | SY064186 | DS-12971 | J-522454 | AKOS015852132 | AM84019 | SCHEMBL1667720 | DTXSID90590460 | FT-0650910 | SB73981 | Methyl 5-bromo-2-nitrobenzoa

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488199528
• Sonrisas canónicas: COC(=O)C1=C(C=CC(=C1)Br)[N+](=O)[O-]
• IUPAC Name: methyl 5-bromo-2-nitrobenzoate
• InChIKey: IXVNSGSUEVSJIF-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3
• Isómeros SMILES: COC(=O)C1=C(C=CC(=C1)Br)[N+](=O)[O-]
• Peso molecular: 260.04
• Reaxy-Rn: 5011348
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5011348&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 Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Bromobenzenes Aryl bromides Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organic salts Organobromides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - 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 - Organic oxoazanium - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organooxygen compound - Organohalogen compound - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Organic cation - 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: 260.040 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 258.948 Da
• Monoisotopic Mass: 258.948 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 240.000
• 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