3-Bromo-2-(bromomethyl)propionic Acid - ≥98%(T) , CAS No.41459-42-1

CAS: 41459-42-1 Cat. No.: B136320 Molecular Weight: 245.9 Beilstein Registry Number: 2(4)865 EC Number: 609-928-6

GRADE & PURITY ≥98%(T)

Synonyms

Propionic acid, 3-bromo-2-(bromomethyl)- | 3-Bromo-2-(bromomethyl);propanoic acid | EN300-140319 | 3-Bromo-2-(bromomethyl)propanoic acid | BP-12374 | S10906 | A,A'-Dibromoisobutyric acid | MFCD00010643 | AMY15543 | A6853 | .beta.,.beta.-Dibromoisobutyric

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

3-Bromo-2-(bromomethyl)propionic acid reacts with alkaline arsenite to yield (RS)-3-arsono-2-(hydroxymethyl)propionic acid.
3-Bromo-2-(bromomethyl)propionic acid was used in the synthesis of t-butyl 2-(phenylthiomethyl)propenoate, t-butyl and methyl 3-(phenylthio)-2-(phenylthiomethyl)propenoate and 3-(phenylthio)-2-(phenyl- sulfinylmethyl)propenoate.

Specifications

Synonyms

Propionic acid, 3-bromo-2-(bromomethyl)- | 3-Bromo-2-(bromomethyl);propanoic acid | EN300-140319 | 3-Bromo-2-(bromomethyl)propanoic acid | BP-12374 | S10906 | A, A'-Dibromoisobutyric acid | MFCD00010643 | AMY15543 | A6853 | .beta., .beta.-Dibromoisobutyric

Specifications & Purity

≥98%(T)

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

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504758459
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758459
• Canonical Smiles: C(C(CBr)C(=O)O)Br
• IUPAC Name: 3-bromo-2-(bromomethyl)propanoic acid
• InChIKey: QQZJWQCLWOQDQV-UHFFFAOYSA-N
• INCHI: 1S/C4H6Br2O2/c5-1-3(2-6)4(7)8/h3H,1-2H2,(H,7,8)
• Isomeric SMILES: C(C(CBr)C(=O)O)Br
• WGK Germany: 3
• Molecular Weight: 245.9
• Beilstein: 2(4)865
• Reaxy-Rn: 1752505
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752505&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• 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 acetic acid.
• Sensitivity: Heat sensitive
• Melt Point(°C): 98.0 to 103.0°C
• Molecular Weight: 245.900 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 245.871 Da
• Monoisotopic Mass: 243.873 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 80.100
• 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

References

1. Wenjun Zhang, Tingyan Ye, Shuangjiang Li, Yiyan Liu, Xiliang Li, Juan Li, Yunfei Zhi, Tianding Hu, Donghui Liu, Shaoyun Shan, Yi Liu.  (2026)  Simple preparation of poly(ionic liquids) containing hydrogen bond donors for efficient catalysis of CO2 cycloaddition.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2026.139577]