4-bromo-N-methyl-2-nitro-5-propoxyaniline

• ChemBase ID: 290495
• Molecular Formular: C10H13BrN2O3
• Molecular Mass: 289.12582
• Monoisotopic Mass: 288.01095429
• SMILES: CCCOc1c(Br)cc([N+](=O)[O-])c(NC)c1
• Canonical SMILES: CCCOc1cc(NC)c(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C10H13BrN2O3/c1-3-4-16-10-6-8(12-2)9(13(14)15)5-7(10)11/h5-6,12H,3-4H2,1-2H3
• InChIKey: NYYVMSMXUAAYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-methyl-2-nitro-5-propoxyaniline
• IUPAC Traditional name: 4-bromo-N-methyl-2-nitro-5-propoxyaniline
• Synonyms: 4-Bromo-N-methyl-2-nitro-5-propoxyaniline

Database IDs

• CAS Number: 1311197-92-8
• PubChem SID: 180676026
• PubChem CID: 54759064

CALCULATED PROPERTIES

• Acid pKa: 13.171542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5264199
• LogD (pH = 7.4): 3.5264199
• Log P: 3.5264199
• Molar Refractivity: 65.9309 cm^3
• Polarizability: 24.332357 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%