2,2,2-trifluoro-1-(oxiran-2-yl)-1-phenylethan-1-ol

• ChemBase ID: 144667
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: c1ccc(cc1)C(C1CO1)(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)(c1ccccc1)C1OC1
• InChI: InChI=1S/C10H9F3O2/c11-10(12,13)9(14,8-6-15-8)7-4-2-1-3-5-7/h1-5,8,14H,6H2
• InChIKey: ZVHBUEYSUVEOKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(oxiran-2-yl)-1-phenylethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(oxiran-2-yl)-1-phenylethanol
• Synonyms: 3,4-Epoxy-2-phenyl-1,1,1-trifluoro-2-butanol; 3,4-环氧-2-苯基-1,1,1-三氟-2-丁醇

Database IDs

• CAS Number: 351003-37-7
• MDL Number: MFCD03427132
• PubChem SID: 24879318; 162238879
• PubChem CID: 2734596

CALCULATED PROPERTIES

• Acid pKa: 9.74279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9857699
• LogD (pH = 7.4): 1.9838288
• Log P: 1.9857947
• Molar Refractivity: 46.6285 cm^3
• Polarizability: 17.69126 Å^3
• Polar Surface Area: 32.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-88 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: C6H5COHCF3C2H3O

DETAILS

Sigma Aldrich - 553301

General description
Mixture of diastereomers
Packaging
100, 500 mg in glass bottle