2-(4-nitrophenyl)ethan-1-aminium chloride

• ChemBase ID: 104428
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: [Cl-].[NH3+]CCc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [NH3+]CCc1ccc(cc1)[N+](=O)[O-].[Cl-]
• InChI: InChI=1S/C8H10N2O2.ClH/c9-6-5-7-1-3-8(4-2-7)10(11)12;/h1-4H,5-6,9H2;1H
• InChIKey: JVMHULJEYUQYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)ethan-1-aminium chloride
• IUPAC Traditional name: 2-(4-nitrophenyl)ethanaminium chloride
• Synonyms: 4-Nitrophenethylamine hydrochloride; p-NITROPHENETHYLAMINE

Database IDs

• CAS Number: 29968-78-3
• PubChem SID: 162091459
• PubChem CID: 11816531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6769797
• LogD (pH = 7.4): -0.90222013
• Log P: 1.3276596
• Molar Refractivity: 57.9039 cm^3
• Polarizability: 17.26446 Å^3
• Polar Surface Area: 73.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02155891

Hydrochloride
Purity: 95%
Brown crystals.