1-(3-nitrophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 260268
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: [N+](=O)(c1cc(C(N)C)ccc1)[O-].Cl
• Canonical SMILES: CC(c1cccc(c1)[N+](=O)[O-])N.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-6(9)7-3-2-4-8(5-7)10(11)12;/h2-6H,9H2,1H3;1H
• InChIKey: IKBMZMKEBCIDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3-nitrophenyl)ethanamine hydrochloride
• Synonyms: 1-(3-nitrophenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12197155
• PubChem SID: 164316178
• PubChem CID: 23105088

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5174272
• LogD (pH = 7.4): -0.47487915
• Log P: 1.4555734
• Molar Refractivity: 46.2749 cm^3
• Polarizability: 17.394604 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.146

Product Information

• Purity: 95%