4-[4-(trifluoromethyl)phenoxy]phenol

• ChemBase ID: 149063
• Molecular Formular: C13H9F3O2
• Molecular Mass: 254.2045696
• Monoisotopic Mass: 254.05546419
• SMILES: c1cc(ccc1C(F)(F)F)Oc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)Oc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H9F3O2/c14-13(15,16)9-1-5-11(6-2-9)18-12-7-3-10(17)4-8-12/h1-8,17H
• InChIKey: FJFSSESWAFPCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethyl)phenoxy]phenol
• IUPAC Traditional name: 4-[4-(trifluoromethyl)phenoxy]phenol
• Synonyms: 4-[4-(Trifluoromethyl)phenoxy]phenol; 4-[4-(三氟甲基)苯氧基]苯酚

Database IDs

• CAS Number: 39634-42-9
• EC Number: 254-549-8
• MDL Number: MFCD00192527
• Beilstein Number: 2055876
• PubChem SID: 24864670; 162243231
• PubChem CID: 170230

CALCULATED PROPERTIES

• Acid pKa: 9.696027
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0477886
• LogD (pH = 7.4): 4.0456376
• Log P: 4.0478163
• Molar Refractivity: 60.2534 cm^3
• Polarizability: 22.345846 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-54 °C(lit.)

Safety Information

• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CF3C6H4OC6H4OH

DETAILS

Sigma Aldrich - 396451

Packaging
5 g in glass bottle