1,1,1-trifluoro-2-phenylbut-3-en-2-ol

• ChemBase ID: 99687
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: FC(C(c1ccccc1)(C=C)O)(F)F
• Canonical SMILES: C=CC(C(F)(F)F)(c1ccccc1)O
• InChI: InChI=1S/C10H9F3O/c1-2-9(14,10(11,12)13)8-6-4-3-5-7-8/h2-7,14H,1H2
• InChIKey: QZTXJLLJGFCKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-2-phenylbut-3-en-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-2-phenylbut-3-en-2-ol
• Synonyms: 2-Phenyl-1,1,1-trifluoro-3-buten-2-ol; 2-Phenyl-1,1,1-trifluoro-3-buten-2-ol; 1,1,1-Trifluoro-2-phenyl-3-buten-2-ol; 2-苯基-1,1,1-三氟-3-丁烯-2-醇; 1,1,1-三氟-2-苯基-3-丁烯-2-醇

Database IDs

• CAS Number: 134418-70-5
• MDL Number: MFCD03427175
• PubChem SID: 24879560; 162085944
• PubChem CID: 2734576

CALCULATED PROPERTIES

• Acid pKa: 10.2640085
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8757703
• LogD (pH = 7.4): 2.875185
• Log P: 2.875778
• Molar Refractivity: 47.0465 cm^3
• Polarizability: 17.342455 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-90 °C/12 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.220 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4740(lit.)

Safety Information

• Storage Warning: Flammable
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Linear Formula: CH2=CHC(CF3)(OH)C6H5

DETAILS

Sigma Aldrich - 556475

Packaging
1 g in glass bottle
500 mg in glass bottle