Diphenylacetyl Chloride - ≥98% , CAS No.1871-76-7

CAS: 1871-76-7 Cat. No.: D154500 Molecular Weight: 230.69 Beilstein Registry Number: 9(3)3300 EC Number: 217-493-5

GRADE & PURITY ≥98%

Synonyms

Fast Black B | A813123 | NSC 120906 | STL373479 | Benzeneacetyl chloride, .alpha.-phenyl- | alpha-Phenylbenzeneacetyl chloride | F20395 | 2,2-Diphenylacetyl chloride | 2,2-diphenyl-acetyl chloride | 1,1,1-Trichloropropene oxide | NSC120906 | NSC-120906 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product Introduction

Diphenylacetyl Chloride is a reagent used in the synthesis of β-lactam estrogen receptor antagonists promoting antiproliferative and anti-tubulin polymerizatiion activity.

Specifications

Synonyms

Fast Black B | A813123 | NSC 120906 | STL373479 | Benzeneacetyl chloride, .alpha.-phenyl- | alpha-Phenylbenzeneacetyl chloride | F20395 | 2, 2-Diphenylacetyl chloride | 2, 2-diphenyl-acetyl chloride | 1, 1, 1-Trichloropropene oxide | NSC120906 | NSC-120906 |

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)Cl
• IUPAC Name: 2,2-diphenylacetyl chloride
• InChIKey: MSYLETHDEIJMAF-UHFFFAOYSA-N
• INCHI: 1S/C14H11ClO/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
• Isomeric SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)Cl
• RTECS: AO6750000
• Molecular Weight: 230.69
• Beilstein: 9(3)3300
• Reaxy-Rn: 1211588
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1211588&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: Soluble in toluene
• Sensitivity: Moisture & light sensitive
• Boil Point(°C): 175-176°C/17mmHg
• Melt Point(°C): 49-55 °C
• Molecular Weight: 230.690 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 230.05 Da
• Monoisotopic Mass: 230.05 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 209.000
• 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