3-(4-Bromophenyl)propionic Acid - ≥98%(GC) , CAS No.1643-30-7

CAS: 1643-30-7 Cat. No.: B123074 Formula: BrC₆H₄CH₂CH₂CO₂H Molecular Weight: 229.07 EC Number: 629-097-3

GRADE & PURITY ≥98%(GC)

Synonyms

NCSTWHYWOVZDOC-UHFFFAOYSA-N | AS-18665 | SCHEMBL5455 | B3753 | 3-(4-Bromophenyl)propionic acid | 3-(4-bromo-phenyl)-propionic acid | 3-(4-bromophenyl)-propionic acid | BBL100268 | A3648 | benzenepropanoic acid, 4-bromo- | 3-(4-Bromophenyl)propionic acid,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NCSTWHYWOVZDOC-UHFFFAOYSA-N | AS-18665 | SCHEMBL5455 | B3753 | 3-(4-Bromophenyl)propionic acid | 3-(4-bromo-phenyl)-propionic acid | 3-(4-bromophenyl)-propionic acid | BBL100268 | A3648 | benzenepropanoic acid, 4-bromo- | 3-(4-Bromophenyl)propionic acid,

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504761263
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761263
• Canonical Smiles: C1=CC(=CC=C1CCC(=O)O)Br
• IUPAC Name: 3-(4-bromophenyl)propanoic acid
• InChIKey: NCSTWHYWOVZDOC-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
• Isomeric SMILES: C1=CC(=CC=C1CCC(=O)O)Br
• WGK Germany: 3
• Molecular Weight: 229.07
• Reaxy-Rn: 1947951
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1947951&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Bromobenzenes Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Bromobenzene - Halobenzene - Benzenoid - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

• Solubility: Soluble in Methanol
• Boil Point(°C): 250°C/30mmHg
• Melt Point(°C): 134°C
• Molecular Weight: 229.070 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 227.979 Da
• Monoisotopic Mass: 227.979 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 151.000
• 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