1-bromo-4-(2-methylpropyl)-2-nitrobenzene

• ChemBase ID: 290491
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: O=[N+](c1cc(CC(C)C)ccc1Br)[O-]
• Canonical SMILES: CC(Cc1ccc(c(c1)[N+](=O)[O-])Br)C
• InChI: InChI=1S/C10H12BrNO2/c1-7(2)5-8-3-4-9(11)10(6-8)12(13)14/h3-4,6-7H,5H2,1-2H3
• InChIKey: DPEAEAIYPYXSLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(2-methylpropyl)-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-4-(2-methylpropyl)-2-nitrobenzene
• Synonyms: 1-Bromo-4-isobutyl-2-nitrobenzene

Database IDs

• CAS Number: 1242336-57-7
• PubChem SID: 180676022
• PubChem CID: 21531415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3715606
• LogD (pH = 7.4): 4.3715606
• Log P: 4.3715606
• Molar Refractivity: 58.7931 cm^3
• Polarizability: 22.331226 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%