N-tert-butylhydroxylamine; acetic acid

• ChemBase ID: 150092
• Molecular Formular: C6H15NO3
• Molecular Mass: 149.1882
• Monoisotopic Mass: 149.10519335
• SMILES: CC(=O)O.CC(C)(C)NO
• Canonical SMILES: CC(=O)O.ONC(C)(C)C
• InChI: InChI=1S/C4H11NO.C2H4O2/c1-4(2,3)5-6;1-2(3)4/h5-6H,1-3H3;1H3,(H,3,4)
• InChIKey: QGYZLVSWEOXOFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butylhydroxylamine; acetic acid
• IUPAC Traditional name: N-tert-butylhydroxylamine; acetic acid
• Synonyms: N-(tert-Butyl)hydroxylamine acetate; N-(叔丁基)羟胺乙酸酯

Database IDs

• CAS Number: 253605-31-1
• MDL Number: MFCD01321354
• PubChem SID: 24871640; 162244254
• PubChem CID: 9877417

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: 65-69 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: (CH3)3CNHOH·CH3CO2H

DETAILS

Sigma Aldrich - 479675

Packaging
5 g in glass bottle