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Ethyl 2-(3-(trifluoromethyl)phenyl)acetate - ≥95%, high purity , CAS No.331-33-9

COA

Grade & Purity:

≥95%

Cas Number: 331-33-9
Molecular Weight: 232.202
PubChem CID: 2778597

In stock

Item Number

E701016

Grouped product items
SKU	Size	Availability	Price	Qty
E701016-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$91.90
E701016-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$314.90

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	Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Trifluoromethylbenzene - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - 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
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

Names and Identifiers

IUPAC Name	ethyl 2-[3-(trifluoromethyl)phenyl]acetate
INCHI	InChI=1S/C11H11F3O2/c1-2-16-10(15)7-8-4-3-5-9(6-8)11(12,13)14/h3-6H,2,7H2,1H3
InChIKey	JDSJLOLGIHAOOZ-UHFFFAOYSA-N
Smiles	CCOC(=O)CC1=CC(=CC=C1)C(F)(F)F
Isomeric SMILES	CCOC(=O)CC1=CC(=CC=C1)C(F)(F)F
PubChem CID	2778597
Molecular Weight	232.202

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

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

Analytical Chart:

Chemical and Physical Properties

Boil Point(°C)	98-100°/10mm
Molecular Weight	232.200 g/mol
XLogP3	3.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	232.071 Da
Monoisotopic Mass	232.071 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	238.000
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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