4-Phenylbenzoyl Chloride - ≥98%(GC) , CAS No.14002-51-8

CAS: 14002-51-8 Cat. No.: P160361 Molecular Weight: 216.66 Beilstein Registry Number: 472842 EC Number: 237-804-8 PubChem CID: 84151

GRADE & PURITY ≥98%(GC)

Synonyms

J-007344 | 4-phenyl-1benzenecarbonyl chloride | 4-phenyl-1-benzenecarbonyl chloride | 6QS928042D | 4-biphenyl carbonyl chloride | MFCD00047067 | {4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl}acetic acid | 1,1'-Biphenyl-4-carbonyl chloride | P1079 | AKOS

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Biphenyl-4-carbonyl chloride was used in the preparation of a novel thiourea compound, N-(6-methyl pyridin-2-yl-carbamothioyl)biphenyl-4-carboxamide. It was also used in the preparation of 5-CF3-oxazole analog, 2-{4-[2-(2-biphenyl-4-yl-5-trifluoromethyl-oxazol-4-yl)-ethoxy]-phenoxy}-2-methyl-propionic acid.

Specifications

Synonyms

J-007344 | 4-phenyl-1benzenecarbonyl chloride | 4-phenyl-1-benzenecarbonyl chloride | 6QS928042D | 4-biphenyl carbonyl chloride | MFCD00047067 | {4-nitro-1, 3-dioxo-1, 3-dihydro-2H-isoindol-2-yl}acetic acid | 1, 1'-Biphenyl-4-carbonyl chloride | P1079 | AKOS

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504755743
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755743
• Canonical Smiles: C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)Cl
• IUPAC Name: 4-phenylbenzoyl chloride
• InChIKey: JPVUWCPKMYXOKW-UHFFFAOYSA-N
• INCHI: 1S/C13H9ClO/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)Cl
• WGK Germany: 3
• PubChem CID: 84151
• Molecular Weight: 216.66
• Beilstein: 472842

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzoic acids and derivatives Benzoyl derivatives Acyl chlorides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoic acid or derivatives - Benzoyl - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: Hygroscopic
• Boil Point(°C): 160°C/2mmHg
• Melt Point(°C): 110-114°C
• Molecular Weight: 216.660 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 216.034 Da
• Monoisotopic Mass: 216.034 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 213.000
• 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