4-[(3R,5S,7s)-adamantan-1-yl]phenol

• ChemBase ID: 138956
• Molecular Formular: C16H20O
• Molecular Mass: 228.3294
• Monoisotopic Mass: 228.15141526
• SMILES: c1c(ccc(c1)O)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: Oc1ccc(cc1)[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](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/t11-,12+,13-,16-
• InChIKey: KZMYFIUFUAOZHP-WTHWONHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,5S,7s)-adamantan-1-yl]phenol
• IUPAC Traditional name: 4-[(3R,5S,7s)-adamantan-1-yl]phenol
• Synonyms: 4-(1-Adamantyl)phenol; 4-(1-金刚烷基)苯酚

Database IDs

• CAS Number: 29799-07-3
• MDL Number: MFCD00168143
• PubChem SID: 162233207; 24864520
• 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

Physical Property

• Melting Point: 181-183 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H20O