3-(4-nitrophenoxy)aniline hydrochloride

• ChemBase ID: 276373
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: [N+](=O)(c1ccc(Oc2cc(N)ccc2)cc1)[O-].Cl
• Canonical SMILES: Nc1cccc(c1)Oc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C12H10N2O3.ClH/c13-9-2-1-3-12(8-9)17-11-6-4-10(5-7-11)14(15)16;/h1-8H,13H2;1H
• InChIKey: SNLVNNCQKNYQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenoxy)aniline hydrochloride
• IUPAC Traditional name: 3-(4-nitrophenoxy)aniline hydrochloride
• Synonyms: 3-(4-nitrophenoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD19382169
• PubChem SID: 164332283
• PubChem CID: 24196169

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5808172
• LogD (pH = 7.4): 2.5845435
• Log P: 2.5845912
• Molar Refractivity: 64.3239 cm^3
• Polarizability: 23.661724 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 2.756

Product Information

• Purity: 95%