O-(prop-2-yn-1-yl)hydroxylamine hydrochloride

• ChemBase ID: 65303
• Molecular Formular: C3H6ClNO
• Molecular Mass: 107.53884
• Monoisotopic Mass: 107.0137915
• SMILES: C#CCON.Cl
• Canonical SMILES: NOCC#C.Cl
• InChI: InChI=1S/C3H5NO.ClH/c1-2-3-5-4;/h1H,3-4H2;1H
• InChIKey: CEFBXYRCGUITCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-(prop-2-yn-1-yl)hydroxylamine hydrochloride
• IUPAC Traditional name: O-(prop-2-yn-1-yl)hydroxylamine hydrochloride
• Synonyms: O-2-Propynylhydroxylamine hydrochloride

Database IDs

• CAS Number: 21663-79-6
• MDL Number: MFCD12912207
• PubChem SID: 162031042
• PubChem CID: 13502403

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15712923
• LogD (pH = 7.4): -0.13474558
• Log P: -0.13445261
• Molar Refractivity: 19.9112 cm^3
• Polarizability: 7.3832235 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95