2,6-Bis(trifluoromethyl)benzoyl chloride - ≥97% , CAS No.53130-44-2

CAS: 53130-44-2 Cat. No.: B345837 Molecular Weight: 276.57 Beilstein Registry Number: 10675617 EC Number: 642-643-5

GRADE & PURITY ≥97%

Synonyms

MFCD00061228 | 2,6-Bis(trifluoromethyl)benzoyl chloride, AldrichCPR | SCHEMBL8447031 | AKOS005257723 | FT-0610521 | FS-4107 | A829407 | 2,6-bis(trifluoromethyl)benzoyl chloride | 2,6-Bis(trifluoromethyl)benzoyl chloride, 97% | DTXSID60371147 | 2,6-Bis-tri

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD00061228 | 2, 6-Bis(trifluoromethyl)benzoyl chloride, AldrichCPR | SCHEMBL8447031 | AKOS005257723 | FT-0610521 | FS-4107 | A829407 | 2, 6-bis(trifluoromethyl)benzoyl chloride | 2, 6-Bis(trifluoromethyl)benzoyl chloride, 97% | DTXSID60371147 | 2, 6-Bis-tri

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Pubchem Sid: 504761292
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761292
• Canonical Smiles: C1=CC(=C(C(=C1)C(F)(F)F)C(=O)Cl)C(F)(F)F
• IUPAC Name: 2,6-bis(trifluoromethyl)benzoyl chloride
• InChIKey: NQMCJGTVZMBTDS-UHFFFAOYSA-N
• INCHI: 1S/C9H3ClF6O/c10-7(17)6-4(8(11,12)13)2-1-3-5(6)9(14,15)16/h1-3H
• Isomeric SMILES: C1=CC(=C(C(=C1)C(F)(F)F)C(=O)Cl)C(F)(F)F
• UN Number: 3265
• Packing Group: II
• Molecular Weight: 276.57
• Beilstein: 10675617
• Reaxy-Rn: 10675617
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10675617&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzoic acids and derivatives Benzoyl derivatives Acyl chlorides Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoyl - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl 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 water (reacts).
• Sensitivity: Moisture sensitive；air sensitive
• Refractive Index: n20D1.43
• Boil Point(°C): 81-82° C at 10 mmHg
• Melt Point(°C): 25.77° C (Predicted)
• Molecular Weight: 276.560 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 275.978 Da
• Monoisotopic Mass: 275.978 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 275.000
• 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