tert-butyl 2-bromo-5-methoxybenzoate

• ChemBase ID: 90110
• Molecular Formular: C12H15BrO3
• Molecular Mass: 287.1497
• Monoisotopic Mass: 286.02045634
• SMILES: Brc1ccc(cc1C(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)OC(C)(C)C)Br
• InChI: InChI=1S/C12H15BrO3/c1-12(2,3)16-11(14)9-7-8(15-4)5-6-10(9)13/h5-7H,1-4H3
• InChIKey: JNNMFVKQTXPGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-bromo-5-methoxybenzoate
• IUPAC Traditional name: tert-butyl 2-bromo-5-methoxybenzoate
• Synonyms: tert-Butyl 2-bromo-5-methoxybenzoate

Database IDs

• CAS Number: 957063-12-6
• MDL Number: MFCD09878358
• PubChem SID: 162076965
• PubChem CID: 26967014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6417637
• LogD (pH = 7.4): 3.6417637
• Log P: 3.6417637
• Molar Refractivity: 65.9749 cm^3
• Polarizability: 25.621157 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant