3-Bromo-4-methylbenzoic Acid - ≥98%(GC) , CAS No.7697-26-9

CAS: 7697-26-9 Cat. No.: B136776 Molecular Weight: 215.05 Beilstein Registry Number: 9(4)1744 EC Number: 231-712-1

GRADE & PURITY ≥98%(GC)

Synonyms

3-bromanyl-4-methyl-benzoic acid | J-511939 | P-TOLUIC ACID, 3-BROMO- | 3-Bromo-4-methylbenzoic acid | 3-bromo4-methylbenzoic acid | R2RQS96EGB | 3-Bromo-4-methylbenzoicacid | Diazol Blue BX | MFCD00002488 | FT-0615248 | B3049 | NSC 243715 | EINECS 231-71

Storage

Room temperature

Shipped In

Normal

Overview

3-Bromo-4-methylbenzoic acid has been used in the synthesis of biphenyl amides, 2-benzazepine-4-acetic acid derivative, as an analog of the potent, nonpeptide GPIIb/IIIa antagonist, O-spiro C-aryl glucosides. It is also used as catalytic agent and petrochemical additive.

Specifications

Synonyms

3-bromanyl-4-methyl-benzoic acid | J-511939 | P-TOLUIC ACID, 3-BROMO- | 3-Bromo-4-methylbenzoic acid | 3-bromo4-methylbenzoic acid | R2RQS96EGB | 3-Bromo-4-methylbenzoicacid | Diazol Blue BX | MFCD00002488 | FT-0615248 | B3049 | NSC 243715 | EINECS 231-71

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488186055
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186055
• Canonical Smiles: CC1=C(C=C(C=C1)C(=O)O)Br
• IUPAC Name: 3-bromo-4-methylbenzoic acid
• InChIKey: ZFJOMUKPDWNRFI-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
• Isomeric SMILES: CC1=C(C=C(C=C1)C(=O)O)Br
• Molecular Weight: 215.05
• Beilstein: 9(4)1744
• Reaxy-Rn: 1936510
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1936510&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. Insoluble in water.
• Melt Point(°C): 206-211℃
• 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