3-Chloropropiophenone - ≥96%(GC) , CAS No.936-59-4

CAS: 936-59-4 Cat. No.: C154064 Molecular Weight: 168.62 EC Number: 213-317-6

GRADE & PURITY ≥96%(GC)

Synonyms

.beta.-Chloropropiophenone | SCHEMBL116339 | 2-benzoylethyl chloride | NSC37238 | NSC-37238 | Sapropterinum | 3-Chloropropiophenone, 98% | 1-propanone,3-chloropropiophenone | A807166 | ss-chloropropiophenone | MFCD00000990 | 3- chloropropiophenone | Propi

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

3-Chloropropiophenone was used in the asymmetric reduction of (S)-3-chloro-1-phenylpropanol using preheated Candida utilis cells immobilized in calcium alginate gel beads. It was also used in the synthesis of (R)-3-chloro-1-phenyl-1-propanol via asymmetric reduction using in-situ generated oxazaborolidine catalyst derived from (S)-α,α-diphenylprolinol.

Specifications

Synonyms

.beta.-Chloropropiophenone | SCHEMBL116339 | 2-benzoylethyl chloride | NSC37238 | NSC-37238 | Sapropterinum | 3-Chloropropiophenone, 98% | 1-propanone, 3-chloropropiophenone | A807166 | ss-chloropropiophenone | MFCD00000990 | 3- chloropropiophenone | Propi

Specifications & Purity

≥96%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 488184515
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184515
• Canonical Smiles: C1=CC=C(C=C1)C(=O)CCCl
• IUPAC Name: 3-chloro-1-phenylpropan-1-one
• InChIKey: KTJRGPZVSKWRTJ-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)CCCl
• WGK Germany: 3
• Molecular Weight: 168.62
• Reaxy-Rn: 2043580
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043580&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: Benzoyl derivatives Aryl alkyl ketones Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - 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

• Solubility: Insoluble in water.
• Sensitivity: Moisture sensitive
• Flash Point(°F): >235.4 °F
• Flash Point(°C): >113 °C
• Boil Point(°C): 113-115 °C/4 mmHg
• Melt Point(°C): 48-50°C
• Molecular Weight: 168.620 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 168.034 Da
• Monoisotopic Mass: 168.034 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 128.000
• 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