[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol

• ChemBase ID: 19167
• Molecular Formular: C9H8F4O2
• Molecular Mass: 224.1522328
• Monoisotopic Mass: 224.04604238
• SMILES: c1(c(c(c(c(c1F)F)COC)F)F)CO
• Canonical SMILES: COCc1c(F)c(F)c(c(c1F)F)CO
• InChI: InChI=1S/C9H8F4O2/c1-15-3-5-8(12)6(10)4(2-14)7(11)9(5)13/h14H,2-3H2,1H3
• InChIKey: YFHZSPDQKWFAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol
• IUPAC Traditional name: [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol
• Synonyms: [4-(Methoxymethyl)-2,3,5,6-tetrafluorophenyl]methanol; 4-(Methoxymethyl)-2,3,5,6-tetrafluorobenzyl alcohol 97%; 4-Methoxymethyl-2,3,5,6-tetrafluorobenzenemethanol

Database IDs

• CAS Number: 83282-91-1
• MDL Number: MFCD08688060
• PubChem SID: 160982474
• PubChem CID: 11172116

CALCULATED PROPERTIES

• Acid pKa: 13.683742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6524805
• LogD (pH = 7.4): 1.6524804
• Log P: 1.6524805
• Molar Refractivity: 45.3066 cm^3
• Polarizability: 16.38869 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-50°C
• Flash Point: 107°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%