N-(propan-2-yl)hydroxylamine hydrochloride

• ChemBase ID: 90191
• Molecular Formular: C3H10ClNO
• Molecular Mass: 111.5706
• Monoisotopic Mass: 111.04509163
• SMILES: N(O)C(C)C.Cl
• Canonical SMILES: ONC(C)C.Cl
• InChI: InChI=1S/C3H9NO.ClH/c1-3(2)4-5;/h3-5H,1-2H3;1H
• InChIKey: BYXUIKZQGOPKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)hydroxylamine hydrochloride
• IUPAC Traditional name: N-isopropylhydroxylamine hydrochloride
• Synonyms: N-Isopropylhydroxylamine hydrochloride; N-Hydroxypropan-2-amine hydrochloride; N-Isopropylhydroxylamine hydrochloride; N-异丙基羟胺 盐酸盐

Database IDs

• CAS Number: 50632-53-6
• MDL Number: MFCD00012599
• Beilstein Number: 3666413
• PubChem SID: 24881494; 162077030; 24854943
• PubChem CID: 170873

CALCULATED PROPERTIES

• Acid pKa: 15.646565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.11585049
• LogD (pH = 7.4): 0.254475
• Log P: 0.25656268
• Molar Refractivity: 31.3436 cm^3
• Polarizability: 8.402709 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (AT); 97%
• Impurities: 1.5-2.0% ammonium chloride
• Linear Formula: (CH3)2CHNHOH · HCl