2-(trifluoromethoxy)phenol

• ChemBase ID: 9172
• Molecular Formular: C7H5F3O2
• Molecular Mass: 178.1086096
• Monoisotopic Mass: 178.02416406
• SMILES: c1ccc(c(c1)O)OC(F)(F)F
• Canonical SMILES: Oc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C7H5F3O2/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4,11H
• InChIKey: GQWMNVOVQZIPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethoxy)phenol
• IUPAC Traditional name: 2-(trifluoromethoxy)phenol
• Synonyms: 2-Hydroxyphenyl trifluoromethyl ether; 2-(Trifluoromethoxy)phenol 98%; 2-(Trifluoromethoxy)phenol; 2-(Trifluoromethoxy)phenol; 2-(Trifluorormethoxy)phenol; 2-(三氟甲氧基)苯酚

Database IDs

• CAS Number: 32858-93-8
• EC Number: 000-000-0
• MDL Number: MFCD00236324
• Beilstein Number: 1869013
• PubChem SID: 160972479
• PubChem CID: 2777299

CALCULATED PROPERTIES

• Polarizability: 13.007332 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.55549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.100754
• LogD (pH = 7.4): 3.0977879
• Log P: 3.1007922
• Molar Refractivity: 31.1092 cm^3

PROPERTIES

Physical Property

• Boiling Point: 69-71°C/60mm; 69-71°C/60mm
• Density: 1.332
• Refractive Index: 1.443; 1.4430

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%