3-Bromo-2,5,6-trimethoxybenzoic Acid - ≥97% , CAS No.101460-22-4

CAS: 101460-22-4 Cat. No.: B152638 Molecular Weight: 291.1 EC Number: 678-030-4

GRADE & PURITY ≥97%

Synonyms

A903093 | Benzoic acid, 3-bromo-2,5,6-trimethoxy- | SR-01000307919-1 | YHDRAWVCUZZYCU-UHFFFAOYSA- | SR-01000307919 | T70011 | AM20020083 | 12W-0890 | MFCD00191620 | SCHEMBL7827643 | InChI=1/C10H11BrO5/c1-14-6-4-5(11)8(15-2)7(10(12)13)9(6)16-3/h4H,1-3H3,(H

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

A903093 | Benzoic acid, 3-bromo-2, 5, 6-trimethoxy- | SR-01000307919-1 | YHDRAWVCUZZYCU-UHFFFAOYSA- | SR-01000307919 | T70011 | AM20020083 | 12W-0890 | MFCD00191620 | SCHEMBL7827643 | InChI=1/C10H11BrO5/c1-14-6-4-5(11)8(15-2)7(10(12)13)9(6)16-3/h4H, 1-3H3, (H

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504759589
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759589
• Canonical Smiles: COC1=CC(=C(C(=C1OC)C(=O)O)OC)Br
• IUPAC Name: 3-bromo-2,5,6-trimethoxybenzoic acid
• InChIKey: YHDRAWVCUZZYCU-UHFFFAOYSA-N
• INCHI: 1S/C10H11BrO5/c1-14-6-4-5(11)8(15-2)7(10(12)13)9(6)16-3/h4H,1-3H3,(H,12,13)
• Isomeric SMILES: COC1=CC(=C(C(=C1OC)C(=O)O)OC)Br
• Molecular Weight: 291.1
• Reaxy-Rn: 3550014
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3550014&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class 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
• Class: 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 Halobenzoic acids Benzoic acids Methoxybenzenes Benzoyl derivatives Phenoxy compounds Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - O-methoxybenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Methoxybenzene - Anisole - Phenol ether - Benzoyl - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organobromide - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 96 °C
• Molecular Weight: 291.090 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 289.979 Da
• Monoisotopic Mass: 289.979 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 247.000
• 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