tert-butyl 4-bromo-2-nitrobenzoate

• ChemBase ID: 75483
• Molecular Formular: C11H12BrNO4
• Molecular Mass: 302.12128
• Monoisotopic Mass: 300.99496987
• SMILES: O=C(c1c(cc(cc1)Br)[N+](=O)[O-])OC(C)(C)C
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H12BrNO4/c1-11(2,3)17-10(14)8-5-4-7(12)6-9(8)13(15)16/h4-6H,1-3H3
• InChIKey: WFQHGCOHRFRRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-bromo-2-nitrobenzoate
• IUPAC Traditional name: tert-butyl 4-bromo-2-nitrobenzoate
• Synonyms: tert-Butyl 4-bromo-2-nitrobenzoate 98%; tert-Butyl 4-bromo-2-nitrobenzoate

Database IDs

• CAS Number: 890315-72-7
• MDL Number: MFCD09475812
• PubChem SID: 162040401
• PubChem CID: 26369829

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7394192
• LogD (pH = 7.4): 3.7394192
• Log P: 3.7394192
• Molar Refractivity: 65.8322 cm^3
• Polarizability: 25.124905 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%