Cas no 854646-94-9 (2-(5-Bromo-2-methylphenyl)acetic acid)

2-(5-Bromo-2-methylphenyl)acetic acid is a brominated aromatic carboxylic acid derivative with a molecular formula of C9H9BrO2. This compound features a phenylacetic acid backbone substituted with a bromine atom at the 5-position and a methyl group at the 2-position, imparting distinct reactivity for use in organic synthesis and pharmaceutical intermediates. Its structural characteristics make it valuable for cross-coupling reactions, such as Suzuki-Miyaura couplings, and as a precursor for bioactive molecules. The bromine substituent enhances electrophilic aromatic substitution potential, while the acetic acid moiety allows for further functionalization via esterification or amidation. Suitable for research applications, it offers precise control in constructing complex molecular architectures.
2-(5-Bromo-2-methylphenyl)acetic acid structure
854646-94-9 structure
Product Name:2-(5-Bromo-2-methylphenyl)acetic acid
CAS No:854646-94-9
MF:C9H9BrO2
MW:229.070562124252
MDL:MFCD11840270
CID:1031712
PubChem ID:51063743
Update Time:2025-05-28

2-(5-Bromo-2-methylphenyl)acetic acid Chemical and Physical Properties

Names and Identifiers

    • 2-(5-Bromo-2-methylphenyl)acetic acid
    • (5-Bromo-2-methylphenyl)acetic acid
    • Benzeneacetic acid, 5-bromo-2-methyl-
    • 5-BROMO-2-METHYLPHENYLACETIC ACID
    • KZGAACARPAMSTO-UHFFFAOYSA-N
    • CL9128
    • 0773AF
    • SBB052738
    • 0774AF
    • AK126443
    • ST2409346
    • Z1269235842
    • 5-Bromo-2-methylbenzeneacetic acid (ACI)
    • α-Toluic acid, 5-bromo-2-methyl- (4CI)
    • EN300-206963
    • SCHEMBL2351513
    • TS-03245
    • CS-W021418
    • ZH0024
    • 854646-94-9
    • DTXSID20679676
    • DB-337688
    • SY030434
    • AKOS016012962
    • 2-(5-bromo-2-methylphenyl)aceticacid
    • MFCD11840270
    • MDL： MFCD11840270
    • Inchi： 1S/C9H9BrO2/c1-6-2-3-8(10)4-7(6)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
    • InChI Key： KZGAACARPAMSTO-UHFFFAOYSA-N
    • SMILES： O=C(CC1C(C)=CC=C(Br)C=1)O

Computed Properties

  • Exact Mass: 227.97859g/mol
  • Monoisotopic Mass: 227.97859g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 2
  • Complexity: 170
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 37.3
  • XLogP3: 2.4

2-(5-Bromo-2-methylphenyl)acetic acid Pricemore >>

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 854646-94-9 97%
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TRC
B815250-50mg
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2-(5-Bromo-2-methylphenyl)acetic acid Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Potassium hydroxide Solvents: Ethanol ;  overnight, rt
1.2 Reagents: Hydrochloric acid Solvents: Water ;  pH 1, rt
Reference
Aromatic Claisen Rearrangements of Benzyl Ketene Acetals: Conversion of Benzylic Alcohols to (ortho-Tolyl)acetates
Burns, Jed M. ; et al, European Journal of Organic Chemistry, 2017, 2017(2), 252-256

Production Method 2

Reaction Conditions
1.1 Reagents: Potassium tert-butoxide Solvents: Diglyme ;  30 min, rt; overnight, 155 °C
2.1 Reagents: Potassium hydroxide Solvents: Ethanol ;  overnight, rt
2.2 Reagents: Hydrochloric acid Solvents: Water ;  pH 1, rt
Reference
Aromatic Claisen Rearrangements of Benzyl Ketene Acetals: Conversion of Benzylic Alcohols to (ortho-Tolyl)acetates
Burns, Jed M. ; et al, European Journal of Organic Chemistry, 2017, 2017(2), 252-256

Production Method 3

Reaction Conditions
1.1 Reagents: Bromine Solvents: Dichloromethane ;  0 °C; 5 min, 0 °C
1.2 Reagents: Diisopropylethylamine ;  0 °C; overnight, rt
2.1 Reagents: Potassium tert-butoxide Solvents: Diglyme ;  30 min, rt; overnight, 155 °C
3.1 Reagents: Potassium hydroxide Solvents: Ethanol ;  overnight, rt
3.2 Reagents: Hydrochloric acid Solvents: Water ;  pH 1, rt
Reference
Aromatic Claisen Rearrangements of Benzyl Ketene Acetals: Conversion of Benzylic Alcohols to (ortho-Tolyl)acetates
Burns, Jed M. ; et al, European Journal of Organic Chemistry, 2017, 2017(2), 252-256

2-(5-Bromo-2-methylphenyl)acetic acid Raw materials

2-(5-Bromo-2-methylphenyl)acetic acid Preparation Products

2-(5-Bromo-2-methylphenyl)acetic acid Related Literature

854646-94-9 (2-(5-Bromo-2-methylphenyl)acetic acid) Related Products

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