[4-(benzyloxy)phenyl](13C)methanol

• ChemBase ID: 161690
• Molecular Formular: C14H14O2
• Molecular Mass: 215.25241484
• Monoisotopic Mass: 215.10273453
• SMILES: c1cc(ccc1[13CH2]O)OCc1ccccc1
• Canonical SMILES: O[13CH2]c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C14H14O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2/i10+1
• InChIKey: OEBIVOHKFYSBPE-DETAZLGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)phenyl](^1^3C)methanol
• IUPAC Traditional name: [4-(benzyloxy)phenyl](^1^3C)methanol
• Synonyms: 4-(Phenylmethoxy)benzenemethanol-13C; NSC 131675-13C; 4-Benzyloxy-[7-13C]benzyl Alcohol

Database IDs

• CAS Number: 680182-18-7
• PubChem SID: 162255825
• PubChem CID: 45038302

CALCULATED PROPERTIES

• Acid pKa: 15.0197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.772698
• LogD (pH = 7.4): 2.772698
• Log P: 2.772698
• Molar Refractivity: 63.9497 cm^3
• Polarizability: 24.907024 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Solid

REFERENCES

• Sundriyal, S., et al.: Bioorg. Med. Chem. Lett., 18, 3192 (2008)