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

• ChemBase ID: 146094
• Molecular Formular: C3H10ClNO2
• Molecular Mass: 127.57
• Monoisotopic Mass: 127.04000625
• SMILES: C=CCON.O.Cl
• Canonical SMILES: NOCC=C.O.Cl
• InChI: InChI=1S/C3H7NO.ClH.H2O/c1-2-3-5-4;;/h2H,1,3-4H2;1H;1H2
• InChIKey: VYCHJEXJHFTAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 206557-03-1
• EC Number: 254-203-6
• MDL Number: MFCD00150102
• PubChem SID: 162240293; 24855393
• PubChem CID: 16211718

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: 175 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: H2C=CHCH2ONH2·HCl·xH2O

DETAILS

Sigma Aldrich - 254568

Packaging
1, 5 g in glass bottle