2-Bromo-4-methylbenzoic acid - ≥98%(GC) , CAS No.7697-27-0

CAS: 7697-27-0 Cat. No.: B123862 Molecular Weight: 215.04 EC Number: 630-124-6

GRADE & PURITY ≥98%(GC)

Synonyms

ZZYYOHPHSYCHQG-UHFFFAOYSA-N | FT-0636570 | BBL101448 | 2-Diisopropylaminoethylchloridehydrochloride | 2-Bromo-4-methylbenzoicAcid | MFCD00045797 | 2-BROMO-4-METHYL BENZOIC ACID | 4-(2,3-DIHYDRO-BENZO[1,4]DIOXINE-6-SULFONYLAMINO)-BUTYRICACID | AKOS00525898

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Describtion:

2-Bromo-4-methylbenzoic acid can be prepared from 2-bromo-4-methylbenzonitrile via hydrolysis.

Product Application:

2-Bromo-4-methylbenzoic acid may be used to synthesize:

4′-hydroxy-5:6′-dimethyldibenzo-α-pyrone

2-bromo-4-methylbenzophenone

7-hydroxy-5′-methyl-6-n-hexyl-3:4-benzocoumarin

2-(trimethylsilyl)ethyl 2-bromo-4-methylbenzoate

Specifications

Synonyms

ZZYYOHPHSYCHQG-UHFFFAOYSA-N | FT-0636570 | BBL101448 | 2-Diisopropylaminoethylchloridehydrochloride | 2-Bromo-4-methylbenzoicAcid | MFCD00045797 | 2-BROMO-4-METHYL BENZOIC ACID | 4-(2, 3-DIHYDRO-BENZO[1, 4]DIOXINE-6-SULFONYLAMINO)-BUTYRICACID | AKOS00525898

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488188768
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188768
• Canonical Smiles: CC1=CC(=C(C=C1)C(=O)O)Br
• IUPAC Name: 2-bromo-4-methylbenzoic acid
• InChIKey: ZZYYOHPHSYCHQG-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
• Isomeric SMILES: CC1=CC(=C(C=C1)C(=O)O)Br
• WGK Germany: 3
• Molecular Weight: 215.04
• Reaxy-Rn: 972386
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=972386&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: 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Toluenes Bromobenzenes Aryl bromides Vinylogous halides Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Halobenzoic acid - 2-halobenzoic acid - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Vinylogous halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen 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
• Sensitivity: Air Sensitive
• Melt Point(°C): 141.0-145.0°C
• Molecular Weight: 215.040 g/mol
• XLogP3: 3.500
• 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