tert-butyl 5-bromo-2-chlorobenzoate

• ChemBase ID: 75591
• Molecular Formular: C11H12BrClO2
• Molecular Mass: 291.56878
• Monoisotopic Mass: 289.9709193
• SMILES: O(C(C)(C)C)C(=O)c1cc(ccc1Cl)Br
• Canonical SMILES: O=C(c1cc(Br)ccc1Cl)OC(C)(C)C
• InChI: InChI=1S/C11H12BrClO2/c1-11(2,3)15-10(14)8-6-7(12)4-5-9(8)13/h4-6H,1-3H3
• InChIKey: JKAXJUVESNNXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 503555-23-5
• MDL Number: MFCD09800903
• PubChem SID: 162040509
• PubChem CID: 22291846

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4034796
• LogD (pH = 7.4): 4.4034796
• Log P: 4.4034796
• Molar Refractivity: 64.3165 cm^3
• Polarizability: 25.037865 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant