5-Bromo-2-methoxy-3-nitrobenzoic acid - ≥95% , CAS No.60541-89-1

CAS: 60541-89-1 Cat. No.: B1342903 Peso molecular: 276.04 PubChem CID: 67129486

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)O
• IUPAC Name: 5-bromo-2-methoxy-3-nitrobenzoic acid
• InChIKey: UYAFJWNETZAGDU-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrNO5/c1-15-7-5(8(11)12)2-4(9)3-6(7)10(13)14/h2-3H,1H3,(H,11,12)
• Isómeros SMILES: COC1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)O
• PubChem CID: 67129486
• Peso molecular: 276.04

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: Nitrophenyl ethers O-methoxybenzoic acids and derivatives 3-halobenzoic acids Halobenzoic acids Benzoic acids Methoxyanilines Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Bromobenzenes Alkyl aryl ethers Aryl bromides Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organobromides Hydrocarbon derivatives Organonitrogen compounds Organic salts Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenyl ether - O-methoxybenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Nitrobenzene - Benzoic acid - Methoxyaniline - Phenol ether - Benzoyl - Anisole - Nitroaromatic compound - Phenoxy compound - Methoxybenzene - Bromobenzene - Alkyl aryl ether - Halobenzene - Aryl halide - Aryl bromide - Organic nitro compound - C-nitro compound - Organic oxoazanium - Ether - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - 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: 276.040 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 274.943 Da
• Monoisotopic Mass: 274.943 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 266.000
• 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