1-(2-amino-5-nitrophenyl)ethan-1-one

• ChemBase ID: 52903
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: c1(ccc(c(c1)C(=O)C)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=O)C)N
• InChI: InChI=1S/C8H8N2O3/c1-5(11)7-4-6(10(12)13)2-3-8(7)9/h2-4H,9H2,1H3
• InChIKey: WYSBWHYLQMVOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-5-nitrophenyl)ethanone
• Synonyms: 1-(2-Amino-5-nitrophenyl)ethanone; 1-(2-amino-5-nitrophenyl)ethan-1-one

Database IDs

• CAS Number: 32580-41-9
• MDL Number: MFCD00034019
• PubChem SID: 162057666
• PubChem CID: 11252333

CALCULATED PROPERTIES

• Acid pKa: 15.708121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2919507
• LogD (pH = 7.4): 1.2919515
• Log P: 1.2919515
• Molar Refractivity: 47.4817 cm^3
• Polarizability: 17.128574 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.584

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%