1-iodo(2,2,2-2H3)ethane

• ChemBase ID: 146855
• Molecular Formular: C2H5I
• Molecular Mass: 155.96557
• Monoisotopic Mass: 155.94359816
• SMILES: CCI
• Canonical SMILES: CCI
• InChI: InChI=1S/C2H5I/c1-2-3/h2H2,1H3
• InChIKey: HVTICUPFWKNHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo(2,2,2-^2H₃)ethane
• IUPAC Traditional name: 1-iodo(2,2,2-^2H₃)ethane
• Synonyms: Ethyl-2,2,2-d3 iodide; Iodoethane-2,2,2-d3; 乙基碘-2,2,2-d3; 碘乙烷-2,2,2-d3

Database IDs

• CAS Number: 7439-87-4
• MDL Number: MFCD00144496
• PubChem SID: 24872352; 162241047
• PubChem CID: 11019147

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8085958
• LogD (pH = 7.4): 1.8085958
• Log P: 1.8085958
• Molar Refractivity: 24.2931 cm^3
• Polarizability: 9.6257 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -108 °C(lit.)
• Boiling Point: 69-73 °C(lit.)
• Flash Point: 161.6 °F; 72 °C
• Density: 1.987 g/mL at 25 °C
• Refractive Index: n20/D 1.509(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20-36/37/38-42/43-53
• Safety Statements: 23-26-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H319-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311

Product Information

• Isotopic Purity: 98 atom % D
• Contains: copper as stabilizer
• Mol. Weight: mol wt 158.93 by atom % calculation
• Linear Formula: CD3CH2I

DETAILS

Sigma Aldrich - 489778

Packaging
5 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.