2-fluoro-3-(trifluoromethyl)phenol

• ChemBase ID: 7309
• Molecular Formular: C7H4F4O
• Molecular Mass: 180.0996728
• Monoisotopic Mass: 180.01982763
• SMILES: c1cc(c(c(c1)O)F)C(F)(F)F
• Canonical SMILES: Oc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C7H4F4O/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3,12H
• InChIKey: DOICLFHNNMXINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-fluoro-3-(trifluoromethyl)phenol
• Synonyms: 2-Fluoro-3-(trifluoromethyl)phenol; 2-Fluoro-3-(trifluoromethyl)phenol; 2-Fluoro-3-hydroxybenzotrifluoride 98%; 2-Fluoro-3-(trifluoromethyl)phenol; 2-氟-3-(三氟甲基)苯酚

Database IDs

• CAS Number: 207291-85-8
• MDL Number: MFCD00083554
• PubChem SID: 24867281; 160970616
• PubChem CID: 2737586

CALCULATED PROPERTIES

• Acid pKa: 8.051367
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.689022
• LogD (pH = 7.4): 2.6035135
• Log P: 2.6902308
• Molar Refractivity: 34.229 cm^3
• Polarizability: 12.145585 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122 °C(lit.); 122°C
• Flash Point: 143.6 °F; 61°C; 62 °C
• Density: 1.431; 1.431 g/mL at 25 °C(lit.)
• Refractive Index: 1.443; n20/D 1.443(lit.)

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: 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 2811 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 436119

Packaging
5 g in glass bottle