furan-3-yl(2H2)methanol

• ChemBase ID: 169507
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: c1cc(co1)CO
• Canonical SMILES: OCc1cocc1
• InChI: InChI=1S/C5H6O2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2
• InChIKey: STJIISDMSMJQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-3-yl(^2H₂)methanol
• IUPAC Traditional name: furan-3-yl(^2H₂)methanol
• Synonyms: 3-(Hydroxymethyl-d2)furan; 3-Furancarbinol-d2; 3-Furfuryl Alcohol-d2; 3-Furylcarbinol-d2; 3-Furylmethanol-d2; 3-Furylmethyl Alcohol-d2; Furan-3-ylmethanol-d2; Furan-3-methanol-d2

Database IDs

• CAS Number: 1216686-59-7
• PubChem SID: 162263639
• PubChem CID: 45039315

CALCULATED PROPERTIES

• Acid pKa: 14.41085
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.34614158
• LogD (pH = 7.4): 0.34614152
• Log P: 0.34614158
• Molar Refractivity: 25.3873 cm^3
• Polarizability: 9.674055 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate
• Boiling Point: 78-80°C at 17 mm

DETAILS

Toronto Research Chemicals - F864002

Labelled Furan-3-methanol. Furan-3-methanol is used in the synthesis of potentially prebiotic RNA precursors: adenine and uracil derivatives.

REFERENCES

• Pavey, J.B.J., et al.: Tetrahedr. Lett., 36, 2657 (1995)