3-Bromo-2,6-dimethoxybenzoic acid - ≥95% , CAS No.73219-89-3

CAS: 73219-89-3 Cat. No.: B590023 Formula: C₉H₉BrO₄ Peso molecolare: 261.08 Numero EC: 630-067-7

QUALITÀ & PUREZZA ≥95%

Synonyms

Maybridge1_001596 | 06B | 3-bromo-2,6-dimethoxybenzoic acid | 3-bromo-2,6-dimethoxy-benzoic acid | CCG-44411 | DTXSID10379193 | N12058 | 3-Bromo-2,6-dimethoxybenzoicacid | AS-61596 | AKOS022665854 | SCHEMBL1323122 | CUQANLQRQJHIQE-UHFFFAOYSA-N | FT-061513

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifiche

Sinonimi

Maybridge1_001596 | 06B | 3-bromo-2,6-dimethoxybenzoic acid | 3-bromo-2,6-dimethoxy-benzoic acid | CCG-44411 | DTXSID10379193 | N12058 | 3-Bromo-2,6-dimethoxybenzoicacid | AS-61596 | AKOS022665854 | SCHEMBL1323122 | CUQANLQRQJHIQE-UHFFFAOYSA-N | FT-061513

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature,Desiccated

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

528758815

Sorrisi canonici

COC1=C(C(=C(C=C1)Br)OC)C(=O)O

IUPAC Name

3-bromo-2,6-dimethoxybenzoic acid

InChIKey

CUQANLQRQJHIQE-UHFFFAOYSA-N

INCHI

1S/C9H9BrO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)

Isomeri SMILES

COC1=C(C(=C(C=C1)Br)OC)C(=O)O

Peso molecolare

261.08

Reaxy-Rn

2647610

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2647610&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe 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
• Classe: 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: Halobenzoic acids Dimethoxybenzenes 3-halobenzoic acids Benzoic acids Phenoxy compounds Benzoyl derivatives Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - M-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 - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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