5-Bromo-2,3-dimethoxybenzoic acid - ≥97% , CAS No.72517-23-8

CAS: 72517-23-8 Cat. No.: B186264 Peso molecular: 261.1

GRADE & PURITY ≥97%

Synonyms

MFCD01321078 | NSC 281247 | SCHEMBL1188761 | DTXSID30314203 | ZKMWQUDSDYOEJQ-UHFFFAOYSA-N | 5-bromo-2,3-dimethoxybenzoic acid | 5-BROMO-2,3-DIMETHOXY-BENZOIC ACID | AKOS005151363 | SY077048 | 5-Bromo-2,3-dimethoxybenzoicacid | NSC281247 | NSC-281247 | DS-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD01321078 | NSC 281247 | SCHEMBL1188761 | DTXSID30314203 | ZKMWQUDSDYOEJQ-UHFFFAOYSA-N | 5-bromo-2, 3-dimethoxybenzoic acid | 5-BROMO-2, 3-DIMETHOXY-BENZOIC ACID | AKOS005151363 | SY077048 | 5-Bromo-2, 3-dimethoxybenzoicacid | NSC281247 | NSC-281247 | DS-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=CC(=C1OC)C(=O)O)Br
• IUPAC Name: 5-bromo-2,3-dimethoxybenzoic acid
• InChIKey: ZKMWQUDSDYOEJQ-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO4/c1-13-7-4-5(10)3-6(9(11)12)8(7)14-2/h3-4H,1-2H3,(H,11,12)
• Isómeros SMILES: COC1=CC(=CC(=C1OC)C(=O)O)Br
• Peso molecular: 261.1
• Reaxy-Rn: 2645521
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2645521&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 O-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: O-methoxybenzoic acids and derivatives
• Alternative Parents: M-methoxybenzoic acids and derivatives 3-halobenzoic acids Dimethoxybenzenes Halobenzoic acids Benzoic acids Benzoyl derivatives Phenoxy compounds Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - O-methoxybenzoic acid or derivatives - O-dimethoxybenzene - Dimethoxybenzene - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy 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: 261.070 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 259.968 Da
• Monoisotopic Mass: 259.968 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 209.000
• 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