2-(4-nitrophenyl)ethan-1-amine hydrobromide

• ChemBase ID: 262560
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: [N+](=O)(c1ccc(cc1)CCN)[O-].Br
• Canonical SMILES: NCCc1ccc(cc1)[N+](=O)[O-].Br
• InChI: InChI=1S/C8H10N2O2.BrH/c9-6-5-7-1-3-8(4-2-7)10(11)12;/h1-4H,5-6,9H2;1H
• InChIKey: IXEDXMYYHOYVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)ethan-1-amine hydrobromide
• IUPAC Traditional name: 2-(4-nitrophenyl)ethanamine hydrobromide
• Synonyms: 2-(4-nitrophenyl)ethan-1-amine hydrobromide; 4-NitrophenylethylaMine hydrobroMide

Database IDs

• CAS Number: 69447-84-3
• MDL Number: MFCD07787604
• PubChem SID: 164318470
• PubChem CID: 23453301

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.676258
• LogD (pH = 7.4): -0.8927814
• Log P: 1.3276596
• Molar Refractivity: 45.6069 cm^3
• Polarizability: 17.322577 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.216

Product Information

• Purity: 95%; 97%