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

• ChemBase ID: 310669
• Molecular Formular: C16H19BrO
• Molecular Mass: 307.22546
• Monoisotopic Mass: 306.06192723
• SMILES: C12(c3cc(c(cc3)O)Br)CC3CC(C2)CC(C1)C3
• Canonical SMILES: Oc1ccc(cc1Br)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H19BrO/c17-14-6-13(1-2-15(14)18)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,18H,3-5,7-9H2
• InChIKey: CGDOSRCXWZXYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-yl)-2-bromophenol
• IUPAC Traditional name: 4-(adamantan-1-yl)-2-bromophenol
• Synonyms: 4-(1-adamantyl)-2-bromophenol

Database IDs

• CAS Number: 63013-55-8
• MDL Number: MFCD01825625

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7864738
• LogD (pH = 7.4): 4.7417502
• Log P: 4.787075
• Molar Refractivity: 76.3698 cm^3
• Polarizability: 29.79802 Å^3
• Polar Surface Area: 20.23 Å^2