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

CAS: 17257-71-5 Cat. No.: M113470 Molecular Weight: 234.17 Beilstein Registry Number: 4684048 EC Number: 241-292-1

GRADE & PURITY ≥98%

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.

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

(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.

Specifications

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

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(C1=CC=CC=C1)(C(=O)O)C(F)(F)F
• IUPAC Name: (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
• InChIKey: JJYKJUXBWFATTE-VIFPVBQESA-N
• 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
• 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=

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

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: 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 Ų
• 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