5-bromo-1,3-di-tert-butyl-2-methoxybenzene

• ChemBase ID: 180305
• Molecular Formular: C15H23BrO
• Molecular Mass: 299.24652
• Monoisotopic Mass: 298.09322736
• SMILES: c1(c(C(C)(C)C)cc(cc1C(C)(C)C)Br)OC
• Canonical SMILES: COc1c(cc(cc1C(C)(C)C)Br)C(C)(C)C
• InChI: InChI=1S/C15H23BrO/c1-14(2,3)11-8-10(16)9-12(13(11)17-7)15(4,5)6/h8-9H,1-7H3
• InChIKey: KKHJQLVAMOKQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-di-tert-butyl-2-methoxybenzene
• IUPAC Traditional name: 5-bromo-1,3-di-tert-butyl-2-methoxybenzene
• Synonyms: 4-Bromo-2,6-di-tert-butylanisole; 5-Bromo-1,3-di-tert-butyl-2-methoxybenzene

Database IDs

• CAS Number: 1516-96-7
• MDL Number: MFCD12024327
• PubChem SID: 164236215
• PubChem CID: 13691541

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.67444
• LogD (pH = 7.4): 5.67444
• Log P: 5.67444
• Molar Refractivity: 77.4758 cm^3
• Polarizability: 30.101238 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%