4-(trifluoromethoxy)phenol

• ChemBase ID: 9213
• Molecular Formular: C7H5F3O2
• Molecular Mass: 178.1086096
• Monoisotopic Mass: 178.02416406
• SMILES: c1c(ccc(c1)O)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)O)(F)F
• InChI: InChI=1S/C7H5F3O2/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H
• InChIKey: WDRJNKMAZMEYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)phenol
• IUPAC Traditional name: 4-(trifluoromethoxy)phenol
• Synonyms: 4-Hydroxy-alpha,alpha,alpha-trifluoroanisole; 4-(Trifluoromethoxy)phenol 98%; 4-(Trifluoromethoxy)phenol; 4-(Trifluoromethoxy)phenol; 4-Trifluoromethoxyphenol; 4-(三氟甲氧基)苯酚

Database IDs

• CAS Number: 828-27-3
• EC Number: 212-583-0
• MDL Number: MFCD00040988
• Beilstein Number: 1945934
• PubChem SID: 160972520; 24860693
• PubChem CID: 70015

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 9.618406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1007593
• LogD (pH = 7.4): 3.0981884
• Log P: 3.1007922
• Molar Refractivity: 31.1092 cm^3
• Polarizability: 13.005262 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 17-18°C; 17-18°C
• Boiling Point: 80°C/15mm; 91-92°C/25mm; 92 °C/25 mmHg(lit.); 92°C/25mm
• Flash Point: 186.8 °F; 86 °C; 86°C; 86°C(186°F)
• Density: 1.375; 1.375 g/mL at 25 °C(lit.)
• Refractive Index: 1.4470; n20/D 1.447(lit.)
• Hydrophobicity(logP): 2.683

Safety Information

• Storage Warning: Harmful/Irritant/Hygroscopic/Air Sensitive/Light Sensitive/Store under Argon; IRRITANT, TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 22-37/38-41
• Safety Statements: 23-26-36/37/39; 26-27-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H335-H318-H227; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: CF3OC6H4OH

DETAILS

Sigma Aldrich - 339865

Packaging
1, 5, 25 g in glass bottle