3,4-difluorophenol

• ChemBase ID: 9353
• Molecular Formular: C6H4F2O
• Molecular Mass: 130.0921664
• Monoisotopic Mass: 130.02302119
• SMILES: c1c(c(cc(c1)O)F)F
• Canonical SMILES: Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C6H4F2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
• InChIKey: BNPWVUJOPCGHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluorophenol
• IUPAC Traditional name: 3,4-difluorophenol
• Synonyms: 3,4-Difluorophenol 99%; 3,4-Difluorophenol; 3,4-Difluorophenol; 3,4-二氟苯酚

Database IDs

• CAS Number: 2713-33-9
• EC Number: 424-300-1
• MDL Number: MFCD00010315
• Beilstein Number: 2081085
• PubChem SID: 24857464; 160972660
• PubChem CID: 75927

CALCULATED PROPERTIES

• Acid pKa: 8.358107
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9544865
• LogD (pH = 7.4): 1.9100144
• Log P: 1.9550843
• Molar Refractivity: 28.4717 cm^3
• Polarizability: 10.439067 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C(lit.); 34-38°C; 34-38°C
• Boiling Point: 84-86°C/20mm; 84-86°C/20mm; 85 °C/20 mmHg(lit.); 85°C/20mm
• Flash Point: 136.4 °F; 57°C(134°F); 58 °C; 58°C

Safety Information

• Storage Warning: Flammable/Corrosive/Harmful/Irritant/Store under Argon; IRRITANT
• 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; 36/37/38
• Safety Statements: 26-36; 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: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: F2C6H3OH

DETAILS

Sigma Aldrich - 290408

Packaging
5, 25 g in glass bottle