2-amino-1-(3-nitrophenyl)ethan-1-one hydrochloride

• ChemBase ID: 78868
• Molecular Formular: C8H9ClN2O3
• Molecular Mass: 216.62166
• Monoisotopic Mass: 216.03016984
• SMILES: [N+](=O)(c1cc(ccc1)C(=O)CN)[O-].Cl
• Canonical SMILES: NCC(=O)c1cccc(c1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C8H8N2O3.ClH/c9-5-8(11)6-2-1-3-7(4-6)10(12)13;/h1-4H,5,9H2;1H
• InChIKey: BRFUJSROKAAPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-nitrophenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(3-nitrophenyl)ethanone hydrochloride
• Synonyms: 2-Amino-1-(3-nitrophenyl)ethan-1-one hydrochloride; 2-Amino-3'-nitroacetophenone hydrochloride; 3-Nitrophenacylamine hydrochloride; 3-Nitrophenacylamine hydrochloride; 2-Amino-3'-nitroacetophenone hydrochloride; 2-氨基-3'-硝基苯乙酮 盐酸盐

Database IDs

• CAS Number: 36765-84-1
• MDL Number: MFCD00051997
• PubChem SID: 162043631
• PubChem CID: 2774374

CALCULATED PROPERTIES

• Acid pKa: 17.733517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.160128
• LogD (pH = 7.4): 0.32702145
• Log P: 0.5467477
• Molar Refractivity: 46.141 cm^3
• Polarizability: 17.491812 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212(dec.)°C; 210-212°C dec.

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1759
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34-37
• Safety Statements: 7/9-26-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%