O-(propan-2-yl)hydroxylamine hydrochloride

• ChemBase ID: 40239
• Molecular Formular: C3H10ClNO
• Molecular Mass: 111.5706
• Monoisotopic Mass: 111.04509163
• SMILES: CC(C)ON.Cl
• Canonical SMILES: NOC(C)C.Cl
• InChI: InChI=1S/C3H9NO.ClH/c1-3(2)5-4;/h3H,4H2,1-2H3;1H
• InChIKey: FOFBPRRSRZLRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-(propan-2-yl)hydroxylamine hydrochloride
• IUPAC Traditional name: O-isopropylhydroxylamine hydrochloride
• Synonyms: 2-(Aminooxy)propane hydrochloride; O-Isopropylhydroxylamine hydrochloride

Database IDs

• CAS Number: 4490-81-7
• MDL Number: MFCD00231457
• PubChem SID: 162045002
• PubChem CID: 12696235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36881354
• LogD (pH = 7.4): 0.410292
• Log P: 0.41084734
• Molar Refractivity: 21.4984 cm^3
• Polarizability: 8.474427 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%