2-chloro-6-nitro-N-propylaniline

• ChemBase ID: 274195
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: [N+](=O)(c1c(c(Cl)ccc1)NCCC)[O-]
• Canonical SMILES: CCCNc1c(Cl)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H11ClN2O2/c1-2-6-11-9-7(10)4-3-5-8(9)12(13)14/h3-5,11H,2,6H2,1H3
• InChIKey: VYQKOVNOIVAEPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-nitro-N-propylaniline
• IUPAC Traditional name: 2-chloro-6-nitro-N-propylaniline
• Synonyms: 2-chloro-6-nitro-N-propylaniline

Database IDs

• MDL Number: MFCD16672099
• PubChem SID: 164330105
• PubChem CID: 52333571

CALCULATED PROPERTIES

• Acid pKa: 13.42863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5193832
• LogD (pH = 7.4): 3.5193827
• Log P: 3.5193832
• Molar Refractivity: 57.6539 cm^3
• Polarizability: 20.782703 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.059

Product Information

• Purity: 95%