4-Bromophenylacetic Acid - ≥99% , CAS No.1878-68-8

CAS: 1878-68-8 Cat. No.: B101317 Molecular Weight: 215.04 Beilstein Registry Number: 972146 EC Number: 217-523-7

GRADE & PURITY ≥99%

Synonyms

MFCD00004342 | STR02794 | Butanoic acid, 4-amino-, methyl ester | EN300-18733 | NSC 14358 | 2-(4-Bromophenyl)acetic acid | MFCD00037524 | P-BROMOPHENYLACETIC ACID | PS-4698 | ASP 51 | DTXSID2062032 | BRN 0972146 | A21790 | p-Bromphenylessigsaure [German]

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

Usually used as standard in the extraction of nonylphenol polyethoxy carboxylates with 1-4 ethoxy groups from sludge samples.

Specifications

Synonyms

MFCD00004342 | STR02794 | Butanoic acid, 4-amino-, methyl ester | EN300-18733 | NSC 14358 | 2-(4-Bromophenyl)acetic acid | MFCD00037524 | P-BROMOPHENYLACETIC ACID | PS-4698 | ASP 51 | DTXSID2062032 | BRN 0972146 | A21790 | p-Bromphenylessigsaure [German]

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

4-Bromophenylacetic acid is a growth inhibitory substance. Depolarization causing differences in transmembrane potential of tobacco protoplasts isolated from two genotypes that differ in sensitivity to auxin.

Storage

Protected from light,Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488184962
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184962
• Canonical Smiles: C1=CC(=CC=C1CC(=O)O)Br
• IUPAC Name: 2-(4-bromophenyl)acetic acid
• InChIKey: QOWSWEBLNVACCL-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
• Isomeric SMILES: C1=CC(=CC=C1CC(=O)O)Br
• WGK Germany: 3
• RTECS: AF6325000
• Molecular Weight: 215.04
• Beilstein: 972146
• Reaxy-Rn: 972146
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=972146&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: monocarboxylic acid

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: Light sensitive.
• Melt Point(°C): 114-117°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: 139.000
• 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