Benzoyl chloride - ≥99% , CAS No.98-88-4

CAS: 98-88-4 Cat. No.: B305868 Molecular Weight: 140.57 Beilstein Registry Number: 471389 EC Number: 202-710-8

GRADE & PURITY ≥99%

Synonyms

benzoic acid chloride | Benzoyl chloride, ACS reagent, 99% | NCGC00248610-01 | Q412825 | SCHEMBL1241 | B0105 | BzCl | Bz-Cl | Benzoyl chloride, ReagentPlus(R), >=99% | Benzoylchloride, ACS Reagent, | CCRIS 802 | benzoyl-carbonyl-13c chloride | DIBENZOYL C

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

Have a pungent smell. Smoke in humid air is flammable, and steam is corrosive, which can cause tear. It can be mixed with ether, benzene, carbon disulfide and oil, and decomposed in water and alcohol. Toxic.

Benzoylation reagent, this product is used as organic synthesis, dyes and pharmaceutical raw materials, such as making initiator dibenzoyl peroxide, pesticides, herbicides, etc.

Specifications

Synonyms

benzoic acid chloride | Benzoyl chloride, ACS reagent, 99% | NCGC00248610-01 | Q412825 | SCHEMBL1241 | B0105 | BzCl | Bz-Cl | Benzoyl chloride, ReagentPlus(R), >=99% | Benzoylchloride, ACS Reagent, | CCRIS 802 | benzoyl-carbonyl-13c chloride | DIBENZOYL C

Specifications & Purity

≥99%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 24855444
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751335
• Canonical Smiles: C1=CC=C(C=C1)C(=O)Cl
• IUPAC Name: benzoyl chloride
• InChIKey: PASDCCFISLVPSO-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)Cl
• WGK Germany: 1
• RTECS: DM6600000
• UN Number: 1736
• Packing Group: II
• Molecular Weight: 140.57
• Beilstein: 471389
• Reaxy-Rn: 471389
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=471389&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Acyl chlorides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 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 benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• External Descriptors: benzoic acids

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Under Inert Atmosphere
• Refractive Index: 1.55369
• Flash Point(°F): 161.6 °F
• Flash Point(°C): 88℃
• Boil Point(°C): 197.2°C
• Melt Point(°C): -1°C
• Molecular Weight: 140.560 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 140.003 Da
• Monoisotopic Mass: 140.003 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 105.000
• 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

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