N-tert-butylhydroxylamine hydrochloride

• ChemBase ID: 81892
• Molecular Formular: C4H12ClNO
• Molecular Mass: 125.59718
• Monoisotopic Mass: 125.06074169
• SMILES: N(C(C)(C)C)O.Cl
• Canonical SMILES: ONC(C)(C)C.Cl
• InChI: InChI=1S/C4H11NO.ClH/c1-4(2,3)5-6;/h5-6H,1-3H3;1H
• InChIKey: DCSATTBHEMKGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butylhydroxylamine hydrochloride
• IUPAC Traditional name: N-tert-butylhydroxylamine hydrochloride
• Synonyms: N-tert-Butylhydroxylamine hydrochloride; N-(tert-Butyl)hydroxylamine hydrochloride; N-叔丁基羟胺盐酸盐

Database IDs

• CAS Number: 57497-39-9
• EC Number: 260-771-6
• MDL Number: MFCD00012598
• Beilstein Number: 3546053
• PubChem SID: 24851334; 24851962; 162069011
• PubChem CID: 2777896

CALCULATED PROPERTIES

• Acid pKa: 15.316015
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.36054805
• LogD (pH = 7.4): 0.5344038
• Log P: 0.53713936
• Molar Refractivity: 35.9818 cm^3
• Polarizability: 10.242338 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~180 °C; 183-185 °C(lit.)

Safety Information

• Storage Warning: Irritant/Hygroscopic
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (NT); ≥98%
• Grade: purum
• Linear Formula: (CH3)3CNHOH · HCl

DETAILS

Sigma Aldrich - 194751

Packaging
1 g in glass bottle

Sigma Aldrich - 20020

General description
may contain NH4Cl
Other Notes
Preparation of nitrones with carbonyl compounds and reaction with olefins in [2+3]-cycloadditions1,2,3