2,5-difluorophenol

• ChemBase ID: 9349
• Molecular Formular: C6H4F2O
• Molecular Mass: 130.0921664
• Monoisotopic Mass: 130.02302119
• SMILES: c1(ccc(c(c1)O)F)F
• Canonical SMILES: Fc1ccc(c(c1)O)F
• InChI: InChI=1S/C6H4F2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
• InChIKey: INXKVYFOWNAVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluorophenol
• IUPAC Traditional name: 2,5-difluorophenol
• Synonyms: 1,4-Difluoro-2-hydroxybenzene; 2,5-Difluorophenol 97%; 2,5-Difluorophenol; 2,5-Difluorophenol; 2,5-二氟苯酚

Database IDs

• CAS Number: 2713-31-7
• MDL Number: MFCD00042501
• Beilstein Number: 2081076
• PubChem SID: 24857462; 160972656
• PubChem CID: 94952

CALCULATED PROPERTIES

• Acid pKa: 7.4566975
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9503523
• LogD (pH = 7.4): 1.684641
• Log P: 1.9550843
• Molar Refractivity: 28.4717 cm^3
• Polarizability: 10.441866 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; 36-42°C; 40-42 °C(lit.); 40-42°C
• Boiling Point: 145°C
• Flash Point: 127.4 °F; 53 °C; 53°C; 53°C(127°F)
• Hydrophobicity(logP): 1.962

Safety Information

• Storage Warning: FLAMMABLE, CORROSIVE; Flammable/Harmful/Irritant/Store under Argon
• European Hazard Symbols: Corrosive (C); Flammable (F); X; Harmful (Xn)
• UN Number: 1325; UN2921
• German water hazard class: 3
• Hazard Class: 4.1; 8
• Packing Group: 2; II
• Risk Statements: 10-20/21/22-36/37/38; 11-21/22-34
• Safety Statements: 16-26-36/37; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H315-H319-H332-H335; H301-H311-H314-H318-H228
• GHS Precautionary statements: P210-P261-P280-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%; 97%
• Linear Formula: F2C6H3OH

DETAILS

Sigma Aldrich - 290394

Packaging
1, 5 g in glass bottle