4-(adamantan-1-yl)phenol

• ChemBase ID: 58483
• Molecular Formular: C16H20O
• Molecular Mass: 228.3294
• Monoisotopic Mass: 228.15141526
• SMILES: C1C2CC3(CC1CC(C3)C2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H20O/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13,17H,5-10H2
• InChIKey: KZMYFIUFUAOZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-yl)phenol
• IUPAC Traditional name: 4-(adamantan-1-yl)phenol
• Synonyms: 4-(1-Adamantyl)phenol

Database IDs

• CAS Number: 29799-07-3
• MDL Number: MFCD00168143
• PubChem SID: 162063246
• PubChem CID: 269933

CALCULATED PROPERTIES

• Acid pKa: 10.203689
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.018314
• LogD (pH = 7.4): 4.0176444
• Log P: 4.0183225
• Molar Refractivity: 68.747 cm^3
• Polarizability: 27.10024 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false