2-(adamantan-1-yl)-4-bromophenol

• ChemBase ID: 87769
• Molecular Formular: C16H19BrO
• Molecular Mass: 307.22546
• Monoisotopic Mass: 306.06192723
• SMILES: Brc1ccc(c(c1)[C@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)O
• Canonical SMILES: Oc1ccc(cc1[C@]12C[C@@H]3C[C@H](C2)C[C@H](C1)C3)Br
• InChI: InChI=1S/C16H19BrO/c17-13-1-2-15(18)14(6-13)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,18H,3-5,7-9H2/t10?,11?,12?,16-
• InChIKey: NYJXKHIVLGWPCF-YHDGSKAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-4-bromophenol
• IUPAC Traditional name: 2-(adamantan-1-yl)-4-bromophenol
• Synonyms: 2-(Adamantan-1-yl)-4-bromophenol 98%

Database IDs

• CAS Number: 104224-68-2
• MDL Number: MFCD00169077
• PubChem SID: 162074809
• PubChem CID: 4670494

CALCULATED PROPERTIES

• Acid pKa: 9.672801
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.787046
• LogD (pH = 7.4): 4.784777
• Log P: 4.787075
• Molar Refractivity: 76.3698 cm^3
• Polarizability: 29.791992 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-141°C

Safety Information

• Storage Warning: Irritant