2,4-difluorobenzene-1,3-diol

• ChemBase ID: 71357
• Molecular Formular: C6H4F2O2
• Molecular Mass: 146.0915664
• Monoisotopic Mass: 146.01793581
• SMILES: Oc1c(c(O)c(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1O)F)O
• InChI: InChI=1S/C6H4F2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-2,9-10H
• InChIKey: IBNBFQFUGXNAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluorobenzene-1,3-diol
• IUPAC Traditional name: 2,4-difluorobenzene-1,3-diol
• Synonyms: 2,4-Difluororesorcinol; 2,4-Difluoro-1,3-dihydroxy benzene; 2,4-Difluorobenzene-1,3-diol; 2,4-Difluororesorcinol; 2,4-二氟-1,3-二羟基苯; 2,4-二氟代苯-1,3-二醇; 2,4-二氟间苯二酚

Database IDs

• CAS Number: 195136-71-1
• MDL Number: MFCD09836234
• PubChem SID: 162036947
• PubChem CID: 10844515

CALCULATED PROPERTIES

• Acid pKa: 7.580284
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6479568
• LogD (pH = 7.4): 1.4306968
• Log P: 1.6515191
• Molar Refractivity: 30.4526 cm^3
• Polarizability: 11.158124 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-88 °C; 97-101°C

Safety Information

• Storage Warning: KEEP COLD, TOXIC
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C6H4F2O2

DETAILS

Sigma Aldrich - 687421

Packaging
500 mg in glass bottle