N-phenylhydroxylamine; oxalic acid

• ChemBase ID: 111012
• Molecular Formular: C8H9NO5
• Molecular Mass: 199.16076
• Monoisotopic Mass: 199.04807239
• SMILES: OC(=O)C(=O)O.ONc1ccccc1
• Canonical SMILES: OC(=O)C(=O)O.ONc1ccccc1
• InChI: InChI=1S/C6H7NO.C2H2O4/c8-7-6-4-2-1-3-5-6;3-1(4)2(5)6/h1-5,7-8H;(H,3,4)(H,5,6)
• InChIKey: AERWWAYEYYMAPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylhydroxylamine; oxalic acid
• IUPAC Traditional name: oxalic acid; phenylhydroxylamine
• Synonyms: N-PHENYLHYDROXYLAMINE OXALATE

Database IDs

• CAS Number: 84447-15-4
• PubChem SID: 162103225
• PubChem CID: 3069230

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.4815158
• LogD (pH = 7.4): 1.4815158
• Log P: 1.4815158
• Molar Refractivity: 33.0452 cm^3
• Polarizability: 12.076853 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.031734
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 119°C

Safety Information

• RTECS: CY0878000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39