3,4,5-trifluorophenol

• ChemBase ID: 8266
• Molecular Formular: C6H3F3O
• Molecular Mass: 148.0826296
• Monoisotopic Mass: 148.01359938
• SMILES: c1(c(c(cc(c1)O)F)F)F
• Canonical SMILES: Oc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
• InChIKey: ZRTWIJKGTUGZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trifluorophenol
• IUPAC Traditional name: 3,4,5-trifluorophenol
• Synonyms: 3,4,5-Trifluorophenol 99%; 3,4,5-Trifluorophenol; 3,4,5-Trifluorophenol; 3,4,5-三氟苯酚

Database IDs

• CAS Number: 99627-05-1
• EC Number: 436-120-9; 436-160-7
• MDL Number: MFCD00042427
• Beilstein Number: 8830884
• PubChem SID: 24873411; 160971573; 24884164
• PubChem CID: 2777943

CALCULATED PROPERTIES

• Acid pKa: 7.486705
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0933623
• LogD (pH = 7.4): 1.8404104
• Log P: 2.0977862
• Molar Refractivity: 28.6881 cm^3
• Polarizability: 10.352222 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; 52-55 °C; 52-56°C
• Boiling Point: 177°C; 177°C

Safety Information

• Storage Warning: Corrosive/Harmful; IRRITANT
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: 3261; UN3261
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 21/22-34-51/53; 22-34-51/53
• Safety Statements: 26-36/37/39-45-60; 26-36/37/39-45-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H318-H411-H401; H301-H314
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P301 + P310-P305 + P351 + P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥98.0%; ≥98.0% (HPLC); 97%; 98%
• Empirical Formula (Hill Notation): C6H3F3O

DETAILS

Sigma Aldrich - 51092

Packaging
1, 5 g in poly bottle