2-fluoro-5-(trifluoromethyl)phenol

• ChemBase ID: 7568
• Molecular Formular: C7H4F4O
• Molecular Mass: 180.0996728
• Monoisotopic Mass: 180.01982763
• SMILES: c1(ccc(c(c1)O)F)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1O)C(F)(F)F
• InChI: InChI=1S/C7H4F4O/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3,12H
• InChIKey: MCOSBFKOUQAIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-fluoro-5-(trifluoromethyl)phenol
• Synonyms: 2-Fluoro-5-(trifluoromethyl)phenol; alpha,alpha,alpha,6-Tetrafluoro-m-cresol; 4-Fluoro-3-hydroxybenzotrifluoride; 2-Fluoro-5-trifluoromethylphenol; 2-Fluoro-5-(trifluoromethyl)phenol 98%; 2-Fluoro-5-(trifluoromethyl)phenol; 2-氟-5-(三氟甲基)苯酚

Database IDs

• CAS Number: 141483-15-0
• EC Number: 000-000-0
• MDL Number: MFCD00061286
• Beilstein Number: 8392138
• PubChem SID: 24867282; 160970875
• PubChem CID: 518888

CALCULATED PROPERTIES

• Acid pKa: 7.99571
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6888573
• LogD (pH = 7.4): 2.5929253
• Log P: 2.6902308
• Molar Refractivity: 34.229 cm^3
• Polarizability: 12.145955 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146 °C(lit.); 146°C; 146°C
• Flash Point: 134.6 °F; 57 °C; 57°C; 57°C(134°F)
• Density: 1.436; 1.436 g/mL at 25 °C(lit.)
• Refractive Index: 1.439; 1.4390; n20/D 1.439(lit.)

Safety Information

• Storage Warning: IRRITANT, FLAMMABLE; Toxic
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1993; UN2920
• German water hazard class: 3
• Hazard Class: 3; 8
• Packing Group: 3; II
• Risk Statements: 20/21/22-36/37/38; 20/22-34-51/53
• Safety Statements: 26-36; 26-36/37/39-45-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335; H301-H332-H314-H318-H226-H411-H401
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-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
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H3(CF3)OH

DETAILS

Sigma Aldrich - 436127

Packaging
5 g in glass bottle