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

• ChemBase ID: 815941
• Molecular Formular: C16H19BrO
• Molecular Mass: 307.22546
• Monoisotopic Mass: 306.06192723
• SMILES: c1(c(cc(cc1)Br)C12CC3CC(C1)CC(C2)C3)O
• Canonical SMILES: Oc1ccc(cc1C12CC3CC(C2)CC(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
• InChIKey: NYJXKHIVLGWPCF-UHFFFAOYSA-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-(1-ADAMANTYL)-4-BROMOPHENOL

Database IDs

• CAS Number: 104224-68-2

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

Product Information

• Purity: 98%