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

• ChemBase ID: 140197
• Molecular Formular: C22H24O2
• Molecular Mass: 320.42476
• Monoisotopic Mass: 320.17763001
• SMILES: c1c(ccc(c1)O)[C@@]12C[C@]3(C[C@@H](C1)C[C@H](C2)C3)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)[C@]12C[C@@H]3C[C@@H](C1)C[C@](C2)(C3)c1ccc(cc1)O
• InChI: InChI=1S/C22H24O2/c23-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(24)8-4-18/h1-8,15-16,23-24H,9-14H2/t15-,16+,21+,22-
• InChIKey: DNLWYVQYADCTEU-WGKKAQPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1s,3s,5s,7s)-3-(4-hydroxyphenyl)adamantan-1-yl]phenol
• IUPAC Traditional name: 4-[(1s,3s,5s,7s)-3-(4-hydroxyphenyl)adamantan-1-yl]phenol
• Synonyms: 4,4′-(1,3-Adamantanediyl)diphenol; 4,4'-(1,3-金刚烷二基)二苯酚

Database IDs

• CAS Number: 37677-93-3
• MDL Number: MFCD00168154
• PubChem SID: 162234441; 24865288
• PubChem CID: 4454346

CALCULATED PROPERTIES

• Acid pKa: 9.900045
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.148591
• LogD (pH = 7.4): 5.1472435
• Log P: 5.148608
• Molar Refractivity: 95.298 cm^3
• Polarizability: 37.218937 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 200-202 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C22H24O2

DETAILS

Sigma Aldrich - 405051

Packaging
250 mg in glass bottle