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(S)-(-)-α-Methoxy-α-(trifluoromethyl)phenylacetic acid - 98%, high purity , CAS No.17257-71-5

COA

Grade & Purity:

≥98%

Cas Number: 17257-71-5
Molecular Weight: 234.17
Beilstein Registry Number: 4684048
EC Number: 241-292-1
MDL number: MFCD00064200
PubChem CID: 6992788

In stock

Item Number

M113470

Grouped product items
SKU	Size	Availability	Price
M113470-200mg	200mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$35.90
M113470-250mg	250mg	3	$40.90
M113470-1g	1g	3	$124.90
M113470-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$560.90

View related series

asymmetric synthesis (590) carboxylic acid (2098)

Basic Description

Synonyms	4-hydroxy-1-benzylpiperidine \| PS-6677 \| AKOS005137958 \| EINECS 241-292-1 \| Q27251856 \| SB34237 \| (S)-(-)-ALPHA-METHOXY-ALPHA-(TRIFLUOROMETHYL)PHENYLACETIC ACID [OPTICAL RESOLVING] \| Benzeneacetic acid, .alpha.-methoxy-.alpha.-(trifluoromethyl)-, (.alpha.
Specifications & Purity	≥98%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	(S)-(-)-α-Methoxy-α-(trifluoromethyl)phenylacetic acid is commonly used as a derivatizing agent in Mosher ester analysis and Mosher amide analysis, which are NMR-based methods for determining the absolute configuration of the chiral carbon center in secondary alcohols and amines, respectively. Determination of absolute configuration of stereogenic carbinol carbons.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzylethers

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzylethers
Intermediate Tree Nodes	Not available
Direct Parent	Benzylethers
Alternative Parents	Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzylether - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Alkyl fluoride - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
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	(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
INCHI	InChI=1S/C10H9F3O3/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)/t9-/m0/s1
InChIKey	JJYKJUXBWFATTE-VIFPVBQESA-N
Smiles	COC(C1=CC=CC=C1)(C(=O)O)C(F)(F)F
Isomeric SMILES	CO[C@@](C1=CC=CC=C1)(C(=O)O)C(F)(F)F
WGK Germany	3
Molecular Weight	234.17
Beilstein	4684048
Reaxy-Rn	2215439
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2215439&ln=

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

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

Analytical Chart:

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4 results found

Lot Number	Certificate Type	Date	Item
E23061016	Certificate of Analysis	Mar 24, 2023	M113470
E23061228	Certificate of Analysis	Mar 24, 2023	M113470
B2302452	Certificate of Analysis	Feb 09, 2023	M113470
A2214224	Certificate of Analysis	Jan 19, 2022	M113470

Chemical and Physical Properties

Solubility	Readily soluble in hexane, ether, THF, CH2Cl2, benzene.
Sensitivity	Hygroscopic.
Refractive Index	1.474
Specific Rotation[α]	-72 ° (C=2, MeOH)
Flash Point(°F)	235.4 °F
Flash Point(°C)	113 °C
Boil Point(°C)	95-97°C
Melt Point(°C)	46-49°C
Molecular Weight	234.170 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	234.05 Da
Monoisotopic Mass	234.05 Da
Topological Polar Surface Area	46.500 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	259.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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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