3-Bromo-2-methylbenzoic Acid - ≥98% , CAS No.76006-33-2

CAS: 76006-33-2 Cat. No.: B120922 Molecular Weight: 215.04 Beilstein Registry Number: 9(4)1707 EC Number: 630-127-2

GRADE & PURITY ≥98%

Synonyms

3-Bromo-2-methylbenzoic acid, 97% | AKOS005258291 | BJGKVCKGUBYULR-UHFFFAOYSA-N | STL497499 | 3-brorno-2-methylbenzoic acid | AM20041129 | A852295 | EN300-86164 | A9647 | 3-Bromo-2-methylbenzoic acid | 3-bromo-2-methyl-benzoic Acid | 3-bromo-2-methybenzoi

Storage

Room temperature

Shipped In

Normal

Overview

Application

3-Bromo-2-methylbenzoic Acid is a disubstituted benzoic acid used in the preparation of various biologically active compounds such as α-2 adrenoceptor agonists, Smoothened receptor anatogonists and HIV-1 entry inhibitors.

Specifications

Synonyms

3-Bromo-2-methylbenzoic acid, 97% | AKOS005258291 | BJGKVCKGUBYULR-UHFFFAOYSA-N | STL497499 | 3-brorno-2-methylbenzoic acid | AM20041129 | A852295 | EN300-86164 | A9647 | 3-Bromo-2-methylbenzoic acid | 3-bromo-2-methyl-benzoic Acid | 3-bromo-2-methybenzoi

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192738
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192738
• Canonical Smiles: CC1=C(C=CC=C1Br)C(=O)O
• IUPAC Name: 3-bromo-2-methylbenzoic acid
• InChIKey: BJGKVCKGUBYULR-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
• Isomeric SMILES: CC1=C(C=CC=C1Br)C(=O)O
• WGK Germany: 3
• Molecular Weight: 215.04
• Beilstein: 9(4)1707
• Reaxy-Rn: 2613792
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2613792&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 3-halobenzoic acids Benzoic acids Benzoyl derivatives Toluenes Bromobenzenes Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Benzoic acid - Benzoyl - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 152-156°C
• Molecular Weight: 215.040 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 213.963 Da
• Monoisotopic Mass: 213.963 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• 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