1-(2-aminoethoxy)-4-nitrobenzene hydrochloride

• ChemBase ID: 75448
• Molecular Formular: C8H11ClN2O3
• Molecular Mass: 218.63754
• Monoisotopic Mass: 218.0458199
• SMILES: [N+](=O)(c1ccc(cc1)OCCN)[O-].Cl
• Canonical SMILES: NCCOc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C8H10N2O3.ClH/c9-5-6-13-8-3-1-7(2-4-8)10(11)12;/h1-4H,5-6,9H2;1H
• InChIKey: UIMOMIHYFRGWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-nitrobenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-nitrobenzene hydrochloride
• Synonyms: 2-(4-Nitrophenoxy)ethylamine hydrochloride; 4-(2-Aminoethoxy)-1-nitrobenzene hydrochloride 98%; 1-(2-aminoethoxy)-4-nitrobenzene hydrochloride

Database IDs

• CAS Number: 98395-62-1
• MDL Number: MFCD09475842
• PubChem SID: 162040366
• PubChem CID: 44118556

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.003023
• LogD (pH = 7.4): -0.89738476
• Log P: 0.95857495
• Molar Refractivity: 47.7957 cm^3
• Polarizability: 18.105791 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.305

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%