3,5-difluorophenol

• ChemBase ID: 9348
• Molecular Formular: C6H4F2O
• Molecular Mass: 130.0921664
• Monoisotopic Mass: 130.02302119
• SMILES: c1(cc(cc(c1)O)F)F
• Canonical SMILES: Oc1cc(F)cc(c1)F
• InChI: InChI=1S/C6H4F2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
• InChIKey: HJSSBIMVTMYKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluorophenol
• IUPAC Traditional name: 3,5-difluorophenol
• Synonyms: 3,5-Difluorophenol; 3,5-Difluorophenol 99%; 3,5-Difluorophenol; 3,5-二氟苯酚

Database IDs

• CAS Number: 2713-34-0
• EC Number: 000-000-0
• MDL Number: MFCD00002255
• Beilstein Number: 2078616
• PubChem SID: 160972655; 24851836
• PubChem CID: 75928

CALCULATED PROPERTIES

• Acid pKa: 7.6130543
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9517735
• LogD (pH = 7.4): 1.7495394
• Log P: 1.9550843
• Molar Refractivity: 28.4717 cm^3
• Polarizability: 10.441156 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-55°C; 54-57 °C(lit.); 54-57°C; 56 - 57°C
• Boiling Point: 65-68°C/1mm; 65-68°C/1mm
• Flash Point: 159.8 °F; 70°C(158°F); 71 °C; 71°C
• Hydrophobicity(logP): 2.162

Safety Information

• Storage Warning: Flammable/Harmful/Irritant; IRRITANT-HARMFUL
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 1325; UN3261
• German water hazard class: 3
• Hazard Class: 4.1; 8
• Packing Group: 2; II
• Risk Statements: 20/21/22-36/37/38; 21/22-34
• 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-H302-H312-H315-H319-H332-H335; H301-H311-H314-H318
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338; P260-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: 95%; 98%; 98+%; 99%
• Linear Formula: F2C6H3OH

DETAILS

Sigma Aldrich - 197572

Packaging
1, 10 g in glass bottle