tert-butyl 3-(benzyloxy)-4-bromobenzoate

• ChemBase ID: 90235
• Molecular Formular: C18H19BrO3
• Molecular Mass: 363.24566
• Monoisotopic Mass: 362.05175647
• SMILES: O=C(c1cc(c(cc1)Br)OCc1ccccc1)OC(C)(C)C
• Canonical SMILES: O=C(c1ccc(c(c1)OCc1ccccc1)Br)OC(C)(C)C
• InChI: InChI=1S/C18H19BrO3/c1-18(2,3)22-17(20)14-9-10-15(19)16(11-14)21-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
• InChIKey: YLDFIOUCSZWEGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(benzyloxy)-4-bromobenzoate
• IUPAC Traditional name: tert-butyl 3-(benzyloxy)-4-bromobenzoate
• Synonyms: tert-Butyl 3-benzyloxy-4-bromobenzoate 98%

Database IDs

• CAS Number: 247186-50-1
• MDL Number: MFCD09027266
• PubChem SID: 162077072
• PubChem CID: 25307100

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3662367
• LogD (pH = 7.4): 5.3662367
• Log P: 5.3662367
• Molar Refractivity: 90.5875 cm^3
• Polarizability: 35.105675 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant