(S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol - ≥98% , CAS No.225920-05-8

CAS: 225920-05-8 Cat. No.: S182967 Peso molecular: 258.2 Número EC: 607-117-1

GRADE & PURITY ≥98%

Synonyms

Benzenemethanol, alpha-methyl-3,5-bis(trifluoromethyl)-, (alphaS)- | MFCD03093011 | (1S)-1[3,5-bis(trifluoromethyl)phenyl]ethane-1-ol | (s)-3,5-bistrifluoromethylphenyl ethanol | DF2107Y | (S)-1-(3,5-bis(trifluoromethyl)phenyl)ethan-1-ol | SCHEMBL6251703

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Benzenemethanol, alpha-methyl-3, 5-bis(trifluoromethyl)-, (alphaS)- | MFCD03093011 | (1S)-1[3, 5-bis(trifluoromethyl)phenyl]ethane-1-ol | (s)-3, 5-bistrifluoromethylphenyl ethanol | DF2107Y | (S)-1-(3, 5-bis(trifluoromethyl)phenyl)ethan-1-ol | SCHEMBL6251703

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504764898
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764898
• Sonrisas canónicas: CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O
• IUPAC Name: (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanol
• InChIKey: MMSCIQKQJVBPIR-YFKPBYRVSA-N
• INCHI: 1S/C10H8F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5,17H,1H3/t5-/m0/s1
• Isómeros SMILES: C[C@@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O
• Peso molecular: 258.2
• Reaxy-Rn: 2284565
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2284565&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Secondary alcohols Organofluorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: Soluble in Methanol
• Rotación específica [α]: -28° (C=1,CH3CN)
• Punto de fusión (°C): 53-57°C
• Peso molecular: 258.160 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 258.048 Da
• Monoisotopic Mass: 258.048 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 237.000
• 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