(S)-(+)-α-(Trifluoromethyl)benzyl Alcohol - ≥98%(GC) , CAS No.340-06-7

CAS: 340-06-7 Cat. No.: S161231 Molecular Weight: 176.14 Beilstein Registry Number: 2327550 EC Number: 206-430-7

GRADE & PURITY ≥98%(GC)

Synonyms

MFCD00077845 | P1368 | (+)-Phenyl(trifluoromethyl)carbinol | (S)-(+)- alpha -(Trifluoromethyl)benzyl alcohol | SCHEMBL1669527 | (s)-1-phenyltrifluoroethanol | (1S)-(+)-1-Phenyl-2,2,2-trifluoroethan-1-ol | (S)-(+)-1-Phenyl-2,2,2-trifluoroethanol | EN300-11

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00077845 | P1368 | (+)-Phenyl(trifluoromethyl)carbinol | (S)-(+)- alpha -(Trifluoromethyl)benzyl alcohol | SCHEMBL1669527 | (s)-1-phenyltrifluoroethanol | (1S)-(+)-1-Phenyl-2, 2, 2-trifluoroethan-1-ol | (S)-(+)-1-Phenyl-2, 2, 2-trifluoroethanol | EN300-11

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488191829
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191829
• Canonical Smiles: C1=CC=C(C=C1)C(C(F)(F)F)O
• IUPAC Name: (1S)-2,2,2-trifluoro-1-phenylethanol
• InChIKey: VNOMEAQPOMDWSR-ZETCQYMHSA-N
• INCHI: 1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H/t7-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)[C@@H](C(F)(F)F)O
• WGK Germany: 3
• Molecular Weight: 176.14
• Beilstein: 2327550
• Reaxy-Rn: 2045539
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045539&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Secondary alcohols Fluorohydrins Organofluorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Secondary alcohol - Halohydrin - Fluorohydrin - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of 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

• Sensitivity: air sensitive
• Refractive Index: 1.46
• Specific Rotation[α]: 31.5° (neat)
• Flash Point(°F): 183.2 °F
• Flash Point(°C): 84°C(lit.)
• Boil Point(°C): 127°C(lit.)
• Molecular Weight: 176.140 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 176.045 Da
• Monoisotopic Mass: 176.045 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 138.000
• 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