N-(4-Hydroxymethylbenzyl)trifluoroacetamide - ≥95% , CAS No.171723-95-8

CAS: 171723-95-8 Cat. No.: N305164 Molecular Weight: 233.19 EC Number: 971-118-6

GRADE & PURITY ≥95%

Synonyms

SCHEMBL2054822 | BS-49760 | N-(4-Hydroxymethyl-benzyl)-2,2,2-trifluoro-acetamide | N-(4-HYDROXYMETHYLBENZYL)TRIFLUOROACETAMIDE | FT-0669767 | N-[4-(Hydroxymethyl)benzyl]trifluoroacetamide | SY263448 | 2,2,2-trifluoro-N-[[4-(hydroxymethyl)phenyl]methyl]ace

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SCHEMBL2054822 | BS-49760 | N-(4-Hydroxymethyl-benzyl)-2, 2, 2-trifluoro-acetamide | N-(4-HYDROXYMETHYLBENZYL)TRIFLUOROACETAMIDE | FT-0669767 | N-[4-(Hydroxymethyl)benzyl]trifluoroacetamide | SY263448 | 2, 2, 2-trifluoro-N-[[4-(hydroxymethyl)phenyl]methyl]ace

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504767965
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767965
• Canonical Smiles: C1=CC(=CC=C1CNC(=O)C(F)(F)F)CO
• IUPAC Name: 2,2,2-trifluoro-N-[[4-(hydroxymethyl)phenyl]methyl]acetamide
• InChIKey: BRPKWGMIAIWOJL-UHFFFAOYSA-N
• INCHI: 1S/C10H10F3NO2/c11-10(12,13)9(16)14-5-7-1-3-8(6-15)4-2-7/h1-4,15H,5-6H2,(H,14,16)
• Isomeric SMILES: C1=CC(=CC=C1CNC(=O)C(F)(F)F)CO
• Molecular Weight: 233.19
• Reaxy-Rn: 8206777
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8206777&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl alcohols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Secondary carboxylic acid amides Primary alcohols Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alcohol - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Hydrocarbon derivative - Aromatic alcohol - Alkyl fluoride - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Alkyl halide - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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

• Melt Point(°C): 88-89˚C
• Molecular Weight: 233.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 233.066 Da
• Monoisotopic Mass: 233.066 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 235.000
• 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