(benzoyloxy)(tert-butyl)azanium chloride

• ChemBase ID: 151025
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: CC(C)(C)[NH2+]OC(=O)c1ccccc1.[Cl-]
• Canonical SMILES: O=C(c1ccccc1)O[NH2+]C(C)(C)C.[Cl-]
• InChI: InChI=1S/C11H15NO2.ClH/c1-11(2,3)12-14-10(13)9-7-5-4-6-8-9;/h4-8,12H,1-3H3;1H
• InChIKey: UAYHNCIDRZTSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzoyloxy)(tert-butyl)azanium chloride
• IUPAC Traditional name: (benzoyloxy)(tert-butyl)azanium chloride
• Synonyms: Benzoic acid N-hydroxy-tert-butylamine ester hydrochloride; N-tert-Butyl-O-benzoylhydroxylamine hydrochloride; 苯甲酸 N-羟基-叔丁胺酯盐酸盐; N-叔丁基-O-苯甲酰羟胺 盐酸盐

Database IDs

• PubChem SID: 24885045; 162245184
• PubChem CID: 16218221

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7105281
• LogD (pH = 7.4): 2.7339005
• Log P: 2.7342067
• Molar Refractivity: 66.6038 cm^3
• Polarizability: 21.729364 Å^3
• Polar Surface Area: 42.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 °C (dec.)

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: (C6H5)CO2NHC(CH3)3 HCl

DETAILS

Sigma Aldrich - 669407

Packaging
1, 5 g in glass bottle
Application
Benzoylation Reagents Simple Tools for a-Oxygenation of Aldehydes and Ketones