2-(2-Bromo-4-chlorophenyl)acetic acid - ≥98% , CAS No.52864-56-9

CAS: 52864-56-9 Cat. No.: B184998 Molecular Weight: 249.5

GRADE & PURITY ≥98%

Synonyms

BWAQWLHENYXBOQ-UHFFFAOYSA-N | EN300-76360 | 2-bromo-4-chlorophenylacetic acid, AldrichCPR | J-508274 | MFCD09032951 | GS-3989 | AKOS015890293 | SY045471 | 2-bromo-4-chlorophenyl acetic acid | Z1187934893 | 2-Bromo-4-chlorophenylaceticacid | 2-(2-bromo-4-c

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BWAQWLHENYXBOQ-UHFFFAOYSA-N | EN300-76360 | 2-bromo-4-chlorophenylacetic acid, AldrichCPR | J-508274 | MFCD09032951 | GS-3989 | AKOS015890293 | SY045471 | 2-bromo-4-chlorophenyl acetic acid | Z1187934893 | 2-Bromo-4-chlorophenylaceticacid | 2-(2-bromo-4-c

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488199920
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199920
• Canonical Smiles: C1=CC(=C(C=C1Cl)Br)CC(=O)O
• IUPAC Name: 2-(2-bromo-4-chlorophenyl)acetic acid
• InChIKey: BWAQWLHENYXBOQ-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrClO2/c9-7-4-6(10)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H,11,12)
• Isomeric SMILES: C1=CC(=C(C=C1Cl)Br)CC(=O)O
• Molecular Weight: 249.5
• Reaxy-Rn: 2256450
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2256450&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: Chlorobenzenes
• Alternative Parents: Bromobenzenes Aryl chlorides Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Chlorobenzene - Aryl bromide - Aryl halide - Aryl chloride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organobromide - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

• Molecular Weight: 249.490 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 247.924 Da
• Monoisotopic Mass: 247.924 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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