Taxonomic Classification

Taxonomy Tree

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	Phenoxy compounds Phenol ethers Benzoyl derivatives Trihalomethanes Acyl chlorides Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Trihalomethane - Acyl chloride - Acyl halide - Organic oxygen compound - Organooxygen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Halomethane - Alkyl halide - Alkyl fluoride - Organic oxide - 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	Not available
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

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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2 results found

Lot Number	Certificate Type	Date	Item
E1526093	Certificate of Analysis	Feb 08, 2023	T130117
K2223341	Certificate of Analysis	Nov 29, 2022	T130117

Chemical and Physical Properties

Sensitivity	Moisture Sensitive
Refractive Index	1.47
Flash Point(°F)	215.6 °F
Flash Point(°C)	102°C(lit.)
Boil Point(°C)	94-96°C/15mm
Molecular Weight	224.560 g/mol
XLogP3	3.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	223.985 Da
Monoisotopic Mass	223.985 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	217.000
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

Solution Calculators

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Reviews

Canonical Smiles	C1=CC=C(C(=C1)C(=O)Cl)OC(F)(F)F
IUPAC Name	2-(trifluoromethoxy)benzoyl chloride
InChIKey	KSHPWYXAJJCUMJ-UHFFFAOYSA-N
INCHI	1S/C8H4ClF3O2/c9-7(13)5-3-1-2-4-6(5)14-8(10,11)12/h1-4H
Isomeric SMILES	C1=CC=C(C(=C1)C(=O)Cl)OC(F)(F)F
WGK Germany	3
PubChem CID	2777241
Molecular Weight	224.56
Beilstein	7582730
Reaxy-Rn	7582730

2-(Trifluoromethoxy)benzoyl Chloride - ≥98% , CAS No.162046-61-9

Specifications