3-[4-(benzyloxy)phenyl]propan-1-ol

• ChemBase ID: 41714
• Molecular Formular: C16H18O2
• Molecular Mass: 242.31292
• Monoisotopic Mass: 242.13067982
• SMILES: O(c1ccc(cc1)CCCO)Cc1ccccc1
• Canonical SMILES: OCCCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H18O2/c17-12-4-7-14-8-10-16(11-9-14)18-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-13H2
• InChIKey: FZALPKMIIYFLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)phenyl]propan-1-ol
• IUPAC Traditional name: 3-[4-(benzyloxy)phenyl]propan-1-ol
• Synonyms: 3-[4-(Benzyloxy)phenyl]-1-propanol

Database IDs

• CAS Number: 61440-45-7
• MDL Number: MFCD03791226
• PubChem SID: 162046477
• PubChem CID: 2764076

CALCULATED PROPERTIES

• Acid pKa: 15.963386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5059278
• LogD (pH = 7.4): 3.5059278
• Log P: 3.5059278
• Molar Refractivity: 73.3057 cm^3
• Polarizability: 28.52414 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 61 °C; 58-61°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%