4-fluoro-2,6-bis(hydroxymethyl)phenol

• ChemBase ID: 232283
• Molecular Formular: C8H9FO3
• Molecular Mass: 172.1536632
• Monoisotopic Mass: 172.05357237
• SMILES: c1(c(c(cc(c1)F)CO)O)CO
• Canonical SMILES: OCc1cc(F)cc(c1O)CO
• InChI: InChI=1S/C8H9FO3/c9-7-1-5(3-10)8(12)6(2-7)4-11/h1-2,10-12H,3-4H2
• InChIKey: GETCNIWYTGPBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2,6-bis(hydroxymethyl)phenol
• IUPAC Traditional name: 4-fluoro-2,6-bis(hydroxymethyl)phenol
• Synonyms: 4-Fluoro-2,6-bis-hydroxymethyl-phenol

Database IDs

• CAS Number: 71643-58-8
• MDL Number: MFCD03040788
• PubChem SID: 164288193
• PubChem CID: 2393545

CALCULATED PROPERTIES

• Acid pKa: 10.0101385
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.27766958
• LogD (pH = 7.4): 0.27662548
• Log P: 0.2776829
• Molar Refractivity: 41.8871 cm^3
• Polarizability: 15.618821 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.261

Product Information

• Purity: 95%