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

CAS: 17257-71-5 Cat. No.: M113470 Peso molecular: 234.17 Beilstein Registry Number: 4684048 Número EC: 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

Descripción general

(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

Sinónimos

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.

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: CO[C@@](C1=CC=CC=C1)(C(=O)O)C(F)(F)F
• WGK Alemania: 3
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Readily soluble in hexane, ether, THF, CH2Cl2, benzene.
• Sensibilidad: Hygroscopic.
• Índice de refracción: 1.474
• Rotación específica [α]: -72 ° (C=2, MeOH)
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 95-97°C
• Punto de fusión (°C): 46-49°C
• Peso molecular: 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