tert-butyl 4-bromo-3-methoxybenzoate

• ChemBase ID: 87677
• Molecular Formular: C12H15BrO3
• Molecular Mass: 287.1497
• Monoisotopic Mass: 286.02045634
• SMILES: Brc1c(cc(cc1)C(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cc(ccc1Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15BrO3/c1-12(2,3)16-11(14)8-5-6-9(13)10(7-8)15-4/h5-7H,1-4H3
• InChIKey: QVCCBRWZXNOFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-bromo-3-methoxybenzoate
• IUPAC Traditional name: tert-butyl 4-bromo-3-methoxybenzoate
• Synonyms: tert-Butyl 4-bromo-3-methoxybenzoate 98%

Database IDs

• CAS Number: 247186-51-2
• MDL Number: MFCD08436063
• PubChem SID: 162074717
• PubChem CID: 25307097

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: 25.625359 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• Storage Warning: Irritant/Keep Cold