3-Bromophenylacetic Acid - ≥95% , CAS No.1878-67-7

CAS: 1878-67-7 Cat. No.: B152293 Formula: C₈H₇BrO₂ Molecular Weight: 215.05 Beilstein Registry Number: 2045100 EC Number: 217-522-1

GRADE & PURITY ≥95%

Synonyms

(3-Bromophenyl)acetic acid | (3-bromo-phenyl)acetic acid | 2-(3-bromophenyl) acetic acid | AC-3364 | HY-W004766 | DTXSID0075152 | 2-ethyl-furan | 3-bromophenyl acetic acid | 3-bromo-phenyl acetic acid | AE-562/43460499 | AM62273 | meta-bromophenylacetic a

Storage

Room temperature

Shipped In

Normal

Overview

3-Bromophenylacetic acid was used in the preparation of 3-bromophenylacetaldehyde by di-isobutyl aluminum hydride (DIBAL) reduction.

Specifications

Synonyms

(3-Bromophenyl)acetic acid | (3-bromo-phenyl)acetic acid | 2-(3-bromophenyl) acetic acid | AC-3364 | HY-W004766 | DTXSID0075152 | 2-ethyl-furan | 3-bromophenyl acetic acid | 3-bromo-phenyl acetic acid | AE-562/43460499 | AM62273 | meta-bromophenylacetic a

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Pubchem Sid

488184961

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184961

Canonical Smiles

C1=CC(=CC(=C1)Br)CC(=O)O

IUPAC Name

2-(3-bromophenyl)acetic acid

InChIKey

KYNNBXCGXUOREX-UHFFFAOYSA-N

INCHI

1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

Isomeric SMILES

C1=CC(=CC(=C1)Br)CC(=O)O

WGK Germany

3

Molecular Weight

215.05

Beilstein

2045100

Reaxy-Rn

2045104

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045104&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl halide - Aryl bromide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 98-102°C(lit.)
• Molecular Weight: 215.040 g/mol
• XLogP3: 2.400
• 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: 147.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% 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 1878-67-7, the molecular formula is C8H7BrO2, and the molecular weight is 215.05 g/mol. InChIKey KYNNBXCGXUOREX-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.