2-(benzyloxy)-5-chloro-4-nitroaniline

• ChemBase ID: 229919
• Molecular Formular: C13H11ClN2O3
• Molecular Mass: 278.69104
• Monoisotopic Mass: 278.0458199
• SMILES: c1([N+](=O)[O-])cc(c(cc1Cl)N)OCc1ccccc1
• Canonical SMILES: Nc1cc(Cl)c(cc1OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11ClN2O3/c14-10-6-11(15)13(7-12(10)16(17)18)19-8-9-4-2-1-3-5-9/h1-7H,8,15H2
• InChIKey: AKEPGVUQZMXFOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-chloro-4-nitroaniline
• IUPAC Traditional name: 2-(benzyloxy)-5-chloro-4-nitroaniline
• Synonyms: 2-Benzyloxy-5-chloro-4-nitro-phenylamine

Database IDs

• MDL Number: MFCD00521807
• PubChem SID: 164285829
• PubChem CID: 3521356

CALCULATED PROPERTIES

• Acid pKa: 17.62327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2551453
• LogD (pH = 7.4): 3.2551506
• Log P: 3.2551506
• Molar Refractivity: 73.9637 cm^3
• Polarizability: 27.375118 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 3.862

Product Information

• Purity: 95%