3-(dimethylamino)-2-iodoprop-2-enal

• ChemBase ID: 143527
• Molecular Formular: C5H8INO
• Molecular Mass: 225.02759
• Monoisotopic Mass: 224.96506188
• SMILES: CN(C)/C=C(/C=O)\I
• Canonical SMILES: O=C/C(=C/N(C)C)/I
• InChI: InChI=1S/C5H8INO/c1-7(2)3-5(6)4-8/h3-4H,1-2H3
• InChIKey: AHWCNVWCBYBGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-iodoprop-2-enal
• IUPAC Traditional name: 3-(dimethylamino)-2-iodoprop-2-enal
• Synonyms: 2-Iodo-3-(dimethylamino)acrylaldehyde; 3-(Dimethylamino)-2-iodoacrolein; 2-碘-3-(二甲氨基)丙烯醛; 3-(二甲氨基)-2-碘丙烯醛

Database IDs

• CAS Number: 1228184-62-0
• MDL Number: MFCD12923229
• PubChem SID: 162237746
• PubChem CID: 71310973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6730939
• LogD (pH = 7.4): 0.67617863
• Log P: 0.6762181
• Molar Refractivity: 43.4195 cm^3
• Polarizability: 16.110437 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-77 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-43
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H334
• GHS Precautionary statements: P261-P301 + P310-P342 + P311
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H8INO

DETAILS

Sigma Aldrich - 716286

Packaging
500 mg in glass bottle