(2,3,5,6-tetrafluorophenyl)methanol

• ChemBase ID: 10604
• Molecular Formular: C7H4F4O
• Molecular Mass: 180.0996728
• Monoisotopic Mass: 180.01982763
• SMILES: c1(cc(c(c(c1F)CO)F)F)F
• Canonical SMILES: OCc1c(F)c(F)cc(c1F)F
• InChI: InChI=1S/C7H4F4O/c8-4-1-5(9)7(11)3(2-12)6(4)10/h1,12H,2H2
• InChIKey: AGWVQASYTKCTCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,5,6-tetrafluorophenyl)methanol
• IUPAC Traditional name: (2,3,5,6-tetrafluorophenyl)methanol
• Synonyms: (2,3,5,6-Tetrafluorophenyl)methanol; 2,3,5,6-Tetrafluorobenzyl alcohol; 2,3,5,6-Tetrafluorobenzyl alcohol; 2,3,5,6-Tetrafluorobenzyl alcohol 98%; 2,3,5,6-四氟苯甲醇

Database IDs

• CAS Number: 4084-38-2
• EC Number: 443-840-7
• MDL Number: MFCD00792428
• PubChem SID: 160973911
• PubChem CID: 2734029

CALCULATED PROPERTIES

• Acid pKa: 13.704628
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7767038
• LogD (pH = 7.4): 1.7767036
• Log P: 1.7767038
• Molar Refractivity: 33.7395 cm^3
• Polarizability: 12.073491 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-34°C; 34-38°C
• Boiling Point: 220-225°C; 79-80°C/10mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H319-H317
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%