(cyclohexylazaniumyl)ol chloride

• ChemBase ID: 301935
• Molecular Formular: C6H13ClNO
• Molecular Mass: 150.62652
• Monoisotopic Mass: 150.06856672
• SMILES: C1CCC(CC1)[NH+]O.[Cl-]
• Canonical SMILES: O[NH+]C1CCCCC1.[Cl-]
• InChI: InChI=1S/C6H13NO.ClH/c8-7-6-4-2-1-3-5-6;/h6-8H,1-5H2;1H
• InChIKey: SSVAHXZUFFSFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohexylazaniumyl)ol chloride
• IUPAC Traditional name: cyclohexylammoniool chloride
• Synonyms: N-Cyclohexylhydroxylamine hydrochloride; N-环己基羟基胺盐酸盐

Database IDs

• CAS Number: 25100-12-3
• EC Number: 246-612-3
• MDL Number: MFCD00012565
• Beilstein Number: 3672798

CALCULATED PROPERTIES

• Acid pKa: 15.643175
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0799475
• LogD (pH = 7.4): 1.279213
• Log P: 1.2824502
• Molar Refractivity: 43.9904 cm^3
• Polarizability: 13.135514 Å^3
• Polar Surface Area: 36.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 166°C dec.

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

REFERENCES

• Nitrone precursor by reaction of the free base with aldehydes. The nitrones derived from ɑ-chloro aldehydes readily undergo silver catalyzed cycloadditions with unactivated alkenes: Helv. Chim. Acta, 55, 2187 (1972); 56, 2950, 2961, 2975 (1973).