4-(2-Chloropropionyl)phenylacetic acid - ≥95% , CAS No.84098-73-7

CAS: 84098-73-7 Cat. No.: C332248 Molecular Weight: 226.66 EC Number: 623-731-2

GRADE & PURITY ≥95%

Synonyms

FT-0641939 | 2-[4-(2-chloro-1-oxopropyl)phenyl]acetic acid | 2-(4-(2-Chloropropanoyl)phenyl)acetic acid | 4-(2-chloropropanyl)phenylacetic acid | A840714 | 4-(2-Chloro-1-oxopropyl)benzeneacetic acid | SCHEMBL3395331 | 4-(2-Chloropropionyl)phenylacetic aci

Storage

Room temperature

Shipped In

Normal

Overview

Photolabile linker employed in solid-phase peptide synthesis.

Specifications

Synonyms

FT-0641939 | 2-[4-(2-chloro-1-oxopropyl)phenyl]acetic acid | 2-(4-(2-Chloropropanoyl)phenyl)acetic acid | 4-(2-chloropropanyl)phenylacetic acid | A840714 | 4-(2-Chloro-1-oxopropyl)benzeneacetic acid | SCHEMBL3395331 | 4-(2-Chloropropionyl)phenylacetic aci

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C(=O)C1=CC=C(C=C1)CC(=O)O)Cl
• IUPAC Name: 2-[4-(2-chloropropanoyl)phenyl]acetic acid
• InChIKey: SYKQUPRADSJCQY-UHFFFAOYSA-N
• INCHI: 1S/C11H11ClO3/c1-7(12)11(15)9-4-2-8(3-5-9)6-10(13)14/h2-5,7H,6H2,1H3,(H,13,14)
• Isomeric SMILES: CC(C(=O)C1=CC=C(C=C1)CC(=O)O)Cl
• WGK Germany: 3
• Molecular Weight: 226.66
• Reaxy-Rn: 3284980
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3284980&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanes Benzoyl derivatives Aryl alkyl ketones Alpha-chloroketones Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpropane - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Alpha-chloroketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl chloride - Organohalogen compound - Organochloride - Hydrocarbon derivative - Organic oxide - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

• Melt Point(°C): 141-145 °C
• Molecular Weight: 226.650 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 226.04 Da
• Monoisotopic Mass: 226.04 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 244.000
• 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