2-chloro-N-(2-methoxyethyl)-6-nitroaniline

• ChemBase ID: 283065
• Molecular Formular: C9H11ClN2O3
• Molecular Mass: 230.64824
• Monoisotopic Mass: 230.0458199
• SMILES: [N+](=O)(c1c(c(Cl)ccc1)NCCOC)[O-]
• Canonical SMILES: COCCNc1c(Cl)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H11ClN2O3/c1-15-6-5-11-9-7(10)3-2-4-8(9)12(13)14/h2-4,11H,5-6H2,1H3
• InChIKey: GCQRISYYSKNYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methoxyethyl)-6-nitroaniline
• IUPAC Traditional name: 2-chloro-N-(2-methoxyethyl)-6-nitroaniline
• Synonyms: 2-chloro-N-(2-methoxyethyl)-6-nitroaniline

Database IDs

• MDL Number: MFCD16672100
• PubChem SID: 180668596
• PubChem CID: 54595600

CALCULATED PROPERTIES

• Acid pKa: 12.235659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5930772
• LogD (pH = 7.4): 2.5930712
• Log P: 2.5930772
• Molar Refractivity: 59.4248 cm^3
• Polarizability: 21.527197 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.0

Product Information

• Purity: 95%