2,3-difluoro-4-pentylphenol

• ChemBase ID: 296723
• Molecular Formular: C11H14F2O
• Molecular Mass: 200.2250664
• Monoisotopic Mass: 200.10127151
• SMILES: CCCCCc1ccc(c(c1F)F)O
• Canonical SMILES: CCCCCc1ccc(c(c1F)F)O
• InChI: InChI=1S/C11H14F2O/c1-2-3-4-5-8-6-7-9(14)11(13)10(8)12/h6-7,14H,2-5H2,1H3
• InChIKey: HLSNWDXIBLGPNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-4-pentylphenol
• IUPAC Traditional name: 2,3-difluoro-4-pentylphenol
• Synonyms: 2,3-Difluoro-4-n-pentylphenol, JRD; 2,3-二氟-4-正戊基苯酚, JRD

Database IDs

• MDL Number: MFCD09258677
• PubChem SID: 180682254
• PubChem CID: 14495658

CALCULATED PROPERTIES

• Acid pKa: 8.040797
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2455416
• LogD (pH = 7.4): 4.158098
• Log P: 4.2467804
• Molar Refractivity: 51.9169 cm^3
• Polarizability: 19.431532 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4845

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%