2,3,5-trifluorophenol

• ChemBase ID: 135445
• Molecular Formular: C6H3F3O
• Molecular Mass: 148.0826296
• Monoisotopic Mass: 148.01359938
• SMILES: c1c(cc(c(c1O)F)F)F
• Canonical SMILES: Fc1cc(O)c(c(c1)F)F
• InChI: InChI=1S/C6H3F3O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H
• InChIKey: JNZQXSIWHRRMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trifluorophenol
• IUPAC Traditional name: 2,3,5-trifluorophenol
• Synonyms: 2,3,5-Trifluorophenol; 2,3,5-三氟苯酚

Database IDs

• CAS Number: 2268-15-7
• MDL Number: MFCD00075416
• PubChem SID: 162229719
• PubChem CID: 2733311

CALCULATED PROPERTIES

• Acid pKa: 6.628193
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0668972
• LogD (pH = 7.4): 1.2808033
• Log P: 2.0977862
• Molar Refractivity: 28.6881 cm^3
• Polarizability: 10.354877 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 °C(lit.)
• Boiling Point: 57 °C/29 mmHg(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 1.457 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 10-20/21/22-36/37/38
• Safety Statements: 16-26-27-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 98%
• Linear Formula: F3C6H2OH