1-iodo(1-13C)ethane

• ChemBase ID: 136926
• Molecular Formular: C2H5I
• Molecular Mass: 156.95822484
• Monoisotopic Mass: 156.946953
• SMILES: C[13CH2]I
• Canonical SMILES: C[13CH2]I
• InChI: InChI=1S/C2H5I/c1-2-3/h2H2,1H3/i2+1
• InChIKey: HVTICUPFWKNHNG-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo(1-^1^3C)ethane
• IUPAC Traditional name: 1-iodo(1-^1^3C)ethane
• Synonyms: Ethyl-1-13C iodide; Iodoethane-1-13C; 乙基碘-1-13C; 碘乙烷-1-13C

Database IDs

• CAS Number: 75560-39-3
• MDL Number: MFCD00083995
• PubChem SID: 162231193; 24866692
• PubChem CID: 12208633

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: 9.626734 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: 1.962 g/mL at 25 °C
• Refractive Index: n20/D 1.512(lit.)
• Mass Shift: M+1

Safety Information

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

Product Information

• Isotopic Purity: 99 atom % 13C
• Contains: copper as stabilizer
• Mol. Weight: mol wt 156.95 by atom % calculation
• Linear Formula: CH313CH2I

DETAILS

Sigma Aldrich - 426261

Packaging
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.