(S)-(+)-α-Methoxy-α-trifluoromethylphenylacetyl chloride - ≥98%(GC) , CAS No.20445-33-4

CAS: 20445-33-4 Cat. No.: M113469 Molecular Weight: 252.62 Beilstein Registry Number: 3591562 EC Number: 633-847-5

GRADE & PURITY ≥98%(GC)

Synonyms

(R)-(-)--Methoxy--(trifluoromethyl)phenylacetic acid chloride | (s)-alpha-methoxy-alpha-trifluoromethylphenylacetyl chloride | PS-10920 | (+)-(alphaS)-alpha-Methoxy-alpha-(trifluoromethyl)benzeneacetyl chloride | (+)-MTPA-Cl | Mosher's chloride, (S)-(+)-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

(S)-(+)-α-Methoxy-α-trifluoromethylphenylacetyl chloride 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.

Specifications

Synonyms

(R)-(-)--Methoxy--(trifluoromethyl)phenylacetic acid chloride | (s)-alpha-methoxy-alpha-trifluoromethylphenylacetyl chloride | PS-10920 | (+)-(alphaS)-alpha-Methoxy-alpha-(trifluoromethyl)benzeneacetyl chloride | (+)-MTPA-Cl | Mosher's chloride, (S)-(+)-

Specifications & Purity

≥98%(GC)

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: COC(C1=CC=CC=C1)(C(=O)Cl)C(F)(F)F
• IUPAC Name: (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
• InChIKey: PAORVUMOXXAMPL-SECBINFHSA-N
• INCHI: 1S/C10H8ClF3O2/c1-16-9(8(11)15,10(12,13)14)7-5-3-2-4-6-7/h2-6H,1H3/t9-/m1/s1
• Isomeric SMILES: CO[C@](C1=CC=CC=C1)(C(=O)Cl)C(F)(F)F
• WGK Germany: 3
• UN Number: 3265
• Molecular Weight: 252.62
• Beilstein: 3591562
• Reaxy-Rn: 2215441
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2215441&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: Dialkyl ethers Acyl chlorides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Acyl chloride - Acyl halide - Dialkyl ether - Ether - Organic oxygen compound - Organochloride - Organohalogen compound - Organofluoride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organic oxide - 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: Slightly miscible with water
• Sensitivity: Moisture Sensitive,Heat sensitive
• Refractive Index: 1.468-1.47
• Specific Rotation[α]: 149 ° (C=2, Toluene)
• Flash Point(°F): 192.2 °F
• Flash Point(°C): 90 °C
• Boil Point(°C): 213-214°C
• Molecular Weight: 252.620 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 252.016 Da
• Monoisotopic Mass: 252.016 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 261.000
• 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

References

1. Qingyun Peng, Wenjia Huang, Xiao Zhang, Xiaoyan Pang, Yunan Liu, Wu Ruan, Qun Li, Li Ding, Huizi Jin, Dehua Yang, Junfeng Wang, Ming-Wei Wang.  (2025)  Structurally Diverse New Metabolites from Three Hadal Trench-Derived Microorganisms.  ACS Omega,      [PMID:39989804] [10.1021/acsomega.4c11083]

2. Guangli Deng, Wu Ruan, Qun Li, Qingyun Peng, Yunan Liu, Lingbin Lin, Yuan Li, Qianqian Shen, Yangrong Zhao, Ming-Wei Wang.  (2026)  Novel Marine Fungus-Derived Mycophenolic Acids That Inhibit Acute Myeloid Leukemia Cell Proliferation.  Marine Drugs,  24  (3):   [PMID:] [10.3390/md24030108]