1-(bromomethyl)-3-(tert-butoxy)benzene

• ChemBase ID: 812221
• Molecular Formular: C11H15BrO
• Molecular Mass: 243.1402
• Monoisotopic Mass: 242.0306271
• SMILES: c1(cc(ccc1)OC(C)(C)C)CBr
• Canonical SMILES: BrCc1cccc(c1)OC(C)(C)C
• InChI: InChI=1S/C11H15BrO/c1-11(2,3)13-10-6-4-5-9(7-10)8-12/h4-7H,8H2,1-3H3
• InChIKey: GIJVMLYENVUUGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-(tert-butoxy)benzene
• IUPAC Traditional name: 1-(bromomethyl)-3-(tert-butoxy)benzene
• Synonyms: 1-BROMOMETHYL-3-TERT-BUTOXY-BENZENE

Database IDs

• CAS Number: 327184-93-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6422715
• LogD (pH = 7.4): 3.6422715
• Log P: 3.6422715
• Molar Refractivity: 59.1772 cm^3
• Polarizability: 22.833889 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%