2-amino-1-(4-nitrophenyl)ethan-1-one hydrochloride

• ChemBase ID: 101050
• Molecular Formular: C8H9ClN2O3
• Molecular Mass: 216.62166
• Monoisotopic Mass: 216.03016984
• SMILES: [N+](=O)(c1ccc(C(=O)CN)cc1)[O-].Cl
• Canonical SMILES: NCC(=O)c1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C8H8N2O3.ClH/c9-5-8(11)6-1-3-7(4-2-6)10(12)13;/h1-4H,5,9H2;1H
• InChIKey: UJBOVJRECBNSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-nitrophenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-nitrophenyl)ethanone hydrochloride
• Synonyms: 2-amino-1-(4-nitrophenyl)ethan-1-one hydrochloride hydrate

Database IDs

• CAS Number: 5425-81-0
• MDL Number: MFCD03659692
• PubChem SID: 162086711
• PubChem CID: 2792801

CALCULATED PROPERTIES

• Acid pKa: 17.815855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1716517
• LogD (pH = 7.4): 0.32208672
• Log P: 0.5467477
• Molar Refractivity: 47.1452 cm^3
• Polarizability: 17.492136 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%