1-[3-(benzyloxy)phenyl]propan-1-ol

• ChemBase ID: 161869
• Molecular Formular: C16H18O2
• Molecular Mass: 242.31292
• Monoisotopic Mass: 242.13067982
• SMILES: c1cccc(c1)COc1cc(ccc1)C(O)CC
• Canonical SMILES: CCC(c1cccc(c1)OCc1ccccc1)O
• InChI: InChI=1S/C16H18O2/c1-2-16(17)14-9-6-10-15(11-14)18-12-13-7-4-3-5-8-13/h3-11,16-17H,2,12H2,1H3
• InChIKey: WSOZXYQVQZECKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(benzyloxy)phenyl]propan-1-ol
• IUPAC Traditional name: 1-[3-(benzyloxy)phenyl]propan-1-ol
• Synonyms: α-Ethyl-3-(phenylmethoxy)benzenemethanol; 1-(m-Benzyloxyphenyl)-1-propanol; rac-1-(3-Benzyloxyphenyl)-1-propanol

Database IDs

• CAS Number: 49646-55-1
• PubChem SID: 162256004
• PubChem CID: 17860047

CALCULATED PROPERTIES

• Acid pKa: 14.432418
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7117953
• LogD (pH = 7.4): 3.7117953
• Log P: 3.7117953
• Molar Refractivity: 72.8925 cm^3
• Polarizability: 28.598265 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - B287705

An intermediate used in the production of various ectoparasiticides, drug metabolites and analgesic agents.

REFERENCES

• Rastogi, S., et al.: J. Med. Chem., 16, 797 (1973)
• Maguire, J., et al.: Drug Metab. Disposition, 9, 393 (1973)