3,5-bis(trifluoromethyl)phenol

• ChemBase ID: 9547
• Molecular Formular: C8H4F6O
• Molecular Mass: 230.1071792
• Monoisotopic Mass: 230.01663407
• SMILES: Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H4F6O/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H
• InChIKey: ODSXJQYJADZFJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)phenol
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)phenol
• Synonyms: 3,5-Bis(trifluoromethyl)phenol 98%; 3,5-Bis(trifluoromethyl)phenol; 3,5-Bis(trifluoromethyl)phenol; 3,5-di(trifluoromethyl)phenol; 3,5-双(三氟甲基)苯酚

Database IDs

• CAS Number: 349-58-6
• EC Number: 206-488-3
• MDL Number: MFCD00000386
• Beilstein Number: 2123670
• PubChem SID: 160972854; 24854849
• PubChem CID: 67680

CALCULATED PROPERTIES

• Acid pKa: 8.660552
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4250796
• LogD (pH = 7.4): 3.4023309
• Log P: 3.4253774
• Molar Refractivity: 39.9863 cm^3
• Polarizability: 13.946147 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20 - 21°C; 20-21 °C(lit.); 20-21°C; 20-21°C
• Boiling Point: 97 °C/50 mmHg(lit.); 97°C/50mm; 97-98°C/50mm; 97-98°C/50mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.511; 1.511 g/mL at 25 °C(lit.)
• Refractive Index: 1.415; 1.4150; n20/D 1.415(lit.)
• Hydrophobicity(logP): 3.942

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: (CF3)2C6H3OH

DETAILS

Sigma Aldrich - 247081

Packaging
5 g in glass bottle