α-Bromophenylacetic acid - ≥97% , CAS No.4870-65-9

CAS: 4870-65-9 Cat. No.: B107957 Formula: C₈H₇BrO₂ Molecular Weight: 215.04 Beilstein Registry Number: 9452 EC Number: 225-477-4

GRADE & PURITY ≥97%

Synonyms

alpha-Bromophenylacetic acid | Benzeneacetic acid, .alpha.-bromo- | MFCD00004206 | SCHEMBL234580 | (RS)-2-AMINO-1,1,1-TRIFLUOROPROPANE, HCL | (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid | MFCD02179041 | Bromo(phenyl)acetic acid # | B

Storage

Room temperature

Shipped In

Normal

Overview

α-Bromophenylacetic acid can be used as a reactant to prepare: Polymandelide by reacting with triethylamine. α-Mercaptophenylacetic acid by treating with sodium hydrosulfide (NaSH·H2O). β-Lactams by reacting with imines in the presence of triphenylphosphine as a mediator.

Specifications

Synonyms

alpha-Bromophenylacetic acid | Benzeneacetic acid, .alpha.-bromo- | MFCD00004206 | SCHEMBL234580 | (RS)-2-AMINO-1,1,1-TRIFLUOROPROPANE, HCL | (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid | MFCD02179041 | Bromo(phenyl)acetic acid # | B

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488187088
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187088
• Canonical Smiles: C1=CC=C(C=C1)C(C(=O)O)Br
• IUPAC Name: 2-bromo-2-phenylacetic acid
• InChIKey: WAKFRZBXTKUFIW-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)
• Isomeric SMILES: C1=CC=C(C=C1)C(C(=O)O)Br
• WGK Germany: 3
• UN Number: 3261
• Molecular Weight: 215.04
• Beilstein: 9452
• Reaxy-Rn: 1210774
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1210774&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Alpha-halocarboxylic acids Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl bromide - Organohalogen compound - Organobromide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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): 82-83°C
• Molecular Weight: 215.040 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• 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: 141.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Mingyi Ma, Li He, Xiaoxue Shi, Yanchao Wang, Hong Hai, Xiaoping Wei.  (2023)  Ultrasensitive detection of HIV DNA using an electrochemical biosensor with branched DNA amplification.  International Journal of Electrochemical Science,      [PMID:] [10.1016/j.ijoes.2023.100286]

2. Jian Guan, Xiaodi Yu, Minghui He, Wenfeng Han, Ying Li, Zongjian Liu, Panpan Zhang, Haodong Tang.  (2024)  Synthesis of Ultrahigh Molecular Weight Poly (Trifluoroethyl Methacrylate) Initiated by the Combination of Palladium Nanoparticles with Organic Halides.  Polymers,  16  (19): (2764).  [PMID:39408474] [10.3390/polym16192764]

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4870-65-9, the molecular formula is C8H7BrO2, and the molecular weight is 215.04 g/mol. InChIKey WAKFRZBXTKUFIW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.