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Methyl 4-hydroxy-2-(trifluoromethyl)benzoate - ≥98%, high purity , CAS No.790695-49-7

COA

Grade & Purity:

≥98%

Cas Number: 790695-49-7
Molecular Weight: 220.1453
MDL number: MFCD12406850
PubChem CID: 23109247

In stock

Item Number

M771015

Grouped product items
SKU	Size	Availability	Price	Qty
M771015-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$208.90
M771015-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$624.90

Basic Description

Specifications & Purity	≥98%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Benzoic acid esters
        Level6 p-Hydroxybenzoic acid esters
        Level7 p-Hydroxybenzoic acid alkyl esters

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Benzoic acid esters - p-Hydroxybenzoic acid esters
Direct Parent	p-Hydroxybenzoic acid alkyl esters
Alternative Parents	Trifluoromethylbenzenes Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Methyl esters Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	P-hydroxybenzoic acid alkyl ester - Trifluoromethylbenzene - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Alkyl fluoride - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
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

INCHI	InChI=1S/C9H7F3O3/c1-15-8(14)6-3-2-5(13)4-7(6)9(10,11)12/h2-4,13H,1H3
InChIKey	OLSWKTCQCZAEOW-UHFFFAOYSA-N
Smiles	COC(=O)C1=C(C=C(C=C1)O)C(F)(F)F
Isomeric SMILES	COC(=O)C1=C(C=C(C=C1)O)C(F)(F)F
Molecular Weight	220.1453

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)	297.4±40.0°C(Predicted)
Molecular Weight	220.140 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	220.035 Da
Monoisotopic Mass	220.035 Da
Topological Polar Surface Area	46.500 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	239.000
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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