4-iodomorpholine hydroiodide

• ChemBase ID: 143616
• Molecular Formular: C4H9I2NO
• Molecular Mass: 340.9293
• Monoisotopic Mass: 340.87735991
• SMILES: C1COCCN1I.I
• Canonical SMILES: IN1CCOCC1.I
• InChI: InChI=1S/C4H8INO.HI/c5-6-1-3-7-4-2-6;/h1-4H2;1H
• InChIKey: NZOIUCVTBFWRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodomorpholine hydroiodide
• IUPAC Traditional name: 4-iodomorpholine hydroiodide
• Synonyms: N-Iodomorpholinium iodide; Morpholine-iodide adduct; N-Iodomorpholine hydriodide

Database IDs

• CAS Number: 120972-13-6
• MDL Number: MFCD17171295
• PubChem SID: 162237834
• PubChem CID: 50918015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.109397404
• LogD (pH = 7.4): 0.10947884
• Log P: 0.10947988
• Molar Refractivity: 36.3087 cm^3
• Polarizability: 14.8713045 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-96 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H9I2NO

DETAILS

Sigma Aldrich - 730556

Packaging
1, 5 g in glass bottle