1-(5-bromo-2-methoxyphenyl)adamantane

• ChemBase ID: 87786
• Molecular Formular: C17H21BrO
• Molecular Mass: 321.25204
• Monoisotopic Mass: 320.07757729
• SMILES: [C@H]12C[C@@H]3C[C@H](C1)C[C@](c1c(ccc(c1)Br)OC)(C3)C2
• Canonical SMILES: COc1ccc(cc1[C@]12C[C@@H]3C[C@H](C2)C[C@H](C1)C3)Br
• InChI: InChI=1S/C17H21BrO/c1-19-16-3-2-14(18)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3/t11?,12?,13?,17-
• InChIKey: QQAMHHZQONQBFZ-CNWXQKJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-methoxyphenyl)adamantane
• IUPAC Traditional name: 1-(5-bromo-2-methoxyphenyl)adamantane
• Synonyms: 2-(Adamantan-1-yl)-4-bromoanisole; 2-(Adamantan-1-yl)-4-bromo-1-methoxybenzene; 1-(5-Bromo-2-methoxyphenyl)adamantane 97%

Database IDs

• CAS Number: 104224-63-7
• MDL Number: MFCD03855308
• PubChem SID: 162074826
• PubChem CID: 3285024

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.932969
• LogD (pH = 7.4): 4.932969
• Log P: 4.932969
• Molar Refractivity: 80.8521 cm^3
• Polarizability: 31.691801 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant