2,6-difluorophenol

• ChemBase ID: 9352
• Molecular Formular: C6H4F2O
• Molecular Mass: 130.0921664
• Monoisotopic Mass: 130.02302119
• SMILES: Oc1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1O)F
• InChI: InChI=1S/C6H4F2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
• InChIKey: CKKOVFGIBXCEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluorophenol
• IUPAC Traditional name: phenol, 2,6-difluoro-
• Synonyms: 2,6-Difluorophenol; 2,6-Difluorophenol; 2,6-Difluorophenol 98%; 2,6-二氟苯酚

Database IDs

• CAS Number: 28177-48-2
• EC Number: 248-884-9
• MDL Number: MFCD00002158
• Beilstein Number: 2043613
• PubChem SID: 24856018; 160972659
• PubChem CID: 94392

CALCULATED PROPERTIES

• Acid pKa: 7.559214
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9513468
• LogD (pH = 7.4): 1.7292017
• Log P: 1.9550843
• Molar Refractivity: 28.4717 cm^3
• Polarizability: 10.441748 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40°C; 38 - 41°C; 38-41 °C(lit.); 38-41°C; 42-45 °C
• Boiling Point: 59-61 °C/17 mmHg(lit.); 59-61°C/17mm; 59-61°C/17mm
• Flash Point: 136.4 °F; 58 °C; 58°C; 58°C(136°F)
• Density: 1.27
• Hydrophobicity(logP): 1.762

Safety Information

• Storage Warning: FLAMMABLE, CORROSIVE; Highly Flammable/Corrosive/Harmful/Stench/Store under Argon
• European Hazard Symbols: Corrosive (C); Flammable (F); X; Irritant (Xi)
• UN Number: 1325; UN2921
• German water hazard class: 3
• Hazard Class: 4.1; 8
• Packing Group: 2; II
• Risk Statements: 11-21/22-34; 11-36/37/38
• Safety Statements: 26; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H319-H335; H301-H311-H314-H318-H228
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, 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 1325 4.1/PG 2

Product Information

• Purity: ≥95.0% (GC); 95%; 98%; 98+%
• Grade: purum
• Linear Formula: F2C6H3OH

DETAILS

Sigma Aldrich - 264466

包装
5 g in glass bottle