1-(2-nitrophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 263473
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: [N+](=O)(c1c(C(N)C)cccc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccccc1C(N)C.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-6(9)7-4-2-3-5-8(7)10(11)12;/h2-6H,9H2,1H3;1H
• InChIKey: HFXVLGOYQIKRTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(2-nitrophenyl)ethanamine hydrochloride
• Synonyms: 1-(2-nitrophenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD14705581
• PubChem SID: 164319383
• PubChem CID: 47002161

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4768149
• LogD (pH = 7.4): -0.24817154
• Log P: 1.4555734
• Molar Refractivity: 46.2749 cm^3
• Polarizability: 17.394962 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.066

Product Information

• Purity: 95%