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

• ChemBase ID: 158377
• Molecular Formular: C3H8ClNO
• Molecular Mass: 109.55472
• Monoisotopic Mass: 109.02944156
• SMILES: C=CCON.Cl
• Canonical SMILES: NOCC=C.Cl
• InChI: InChI=1S/C3H7NO.ClH/c1-2-3-5-4;/h2H,1,3-4H2;1H
• InChIKey: XIQUJVRFXPBMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-(prop-2-en-1-yl)hydroxylamine hydrochloride
• IUPAC Traditional name: O-(prop-2-en-1-yl)hydroxylamine hydrochloride
• Synonyms: O-(2-Propenyl)hydroxylamine hydrochloride; O-Allylhydroxylamine hydrochloride; O-(2-丙烯基)羟胺 盐酸盐; O-烯丙基羟胺 盐酸盐

Database IDs

• CAS Number: 38945-21-0
• EC Number: 254-203-6
• MDL Number: MFCD00012957
• Beilstein Number: 3552394
• PubChem SID: 24845891; 162252513
• PubChem CID: 3084724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33359385
• LogD (pH = 7.4): 0.3682539
• Log P: 0.36871415
• Molar Refractivity: 21.4937 cm^3
• Polarizability: 8.231933 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~170 °C (dec.)

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: ≥98.0% (AT)
• Linear Formula: CH2=CHCH2ONH2 · HCl

DETAILS

Sigma Aldrich - 05983

Other Notes
Useful intermediate; e.g. cyclization of O-allyloximes to give pyridines1,2,3