1-iodo(1,1-2H2)ethane

• ChemBase ID: 145233
• Molecular Formular: C2H5I
• Molecular Mass: 155.96557
• Monoisotopic Mass: 155.94359816
• SMILES: C(C)I
• 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(1,1-^2H₂)ethane
• IUPAC Traditional name: 1-iodo(1,1-^2H₂)ethane
• Synonyms: Ethyl-1,1-d2 iodide; Iodoethane-1,1-d2; 乙基碘-1,1-d2; 碘乙烷-1,1-d2

Database IDs

• CAS Number: 3652-82-2
• MDL Number: MFCD00144495
• PubChem SID: 162239442; 24872200
• PubChem CID: 12208629

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: 9.617223 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: 1.974 g/mL at 25 °C
• Refractive Index: n20/D 1.509(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-42/43
• Safety Statements: 23-26-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H319-H334-H335
• 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 157.98 by atom % calculation
• Linear Formula: CH3CD2I

DETAILS

Sigma Aldrich - 486736

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.