methyl 3-(3-bromophenyl)-4-nitrobutanoate

• ChemBase ID: 806553
• Molecular Formular: C11H12BrNO4
• Molecular Mass: 302.12128
• Monoisotopic Mass: 300.99496987
• SMILES: C(=O)(CC(C[N+](=O)[O-])c1cc(ccc1)Br)OC
• Canonical SMILES: COC(=O)CC(c1cccc(c1)Br)C[N+](=O)[O-]
• InChI: InChI=1S/C11H12BrNO4/c1-17-11(14)6-9(7-13(15)16)8-3-2-4-10(12)5-8/h2-5,9H,6-7H2,1H3
• InChIKey: FMUKDEUMOKZMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-bromophenyl)-4-nitrobutanoate
• IUPAC Traditional name: methyl 3-(3-bromophenyl)-4-nitrobutanoate
• Synonyms: METHYL 3-(3-BROMOPHENYL)-4-NITROBUTANOATE

Database IDs

• CAS Number: 372944-86-0

CALCULATED PROPERTIES

• Acid pKa: 8.241362
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4451292
• LogD (pH = 7.4): 2.3875265
• Log P: 2.4459155
• Molar Refractivity: 64.0809 cm^3
• Polarizability: 25.186394 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%