3-(trifluoromethoxy)phenol

• ChemBase ID: 9198
• Molecular Formular: C7H5F3O2
• Molecular Mass: 178.1086096
• Monoisotopic Mass: 178.02416406
• SMILES: c1cc(cc(c1)O)OC(F)(F)F
• Canonical SMILES: Oc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C7H5F3O2/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4,11H
• InChIKey: UWLJERQTLRORJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethoxy)phenol
• IUPAC Traditional name: 3-(trifluoromethoxy)phenol
• Synonyms: 3-(Trifluoromethoxy)phenol; 3-(Trifluoromethoxy)phenol 98%; 3-(Trifluoromethoxy)phenol; m-(Trifluoromethoxy)phenol; 3-[(Trifluoromethyl)oxy]phenol; 3-(三氟甲氧基)苯酚

Database IDs

• CAS Number: 827-99-6
• MDL Number: MFCD00040987
• Beilstein Number: 1868036
• PubChem SID: 160972505; 24861412
• PubChem CID: 2733261

CALCULATED PROPERTIES

• Acid pKa: 9.333848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1007288
• LogD (pH = 7.4): 3.0957954
• Log P: 3.1007922
• Molar Refractivity: 31.1092 cm^3
• Polarizability: 13.005977 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-69°C/12mm; 69-70 °C/12 mmHg(lit.); 69-70°C/12mm
• Flash Point: 183.2 °F; 84 °C; 84°C; 84°C(183°F)
• Density: 1.379; 1.379 g/mL at 25 °C(lit.)
• Refractive Index: 1.446; 1.4460; n20/D 1.446(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Air Sensitive/Hygroscopic/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-27-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-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: 97%; 98%
• Linear Formula: CF3OC6H4OH

DETAILS

Sigma Aldrich - 346470

Packaging
1 g in glass bottle