1-iodo(1,2-13C2)ethane

• ChemBase ID: 145035
• Molecular Formular: C2H5I
• Molecular Mass: 157.95087968
• Monoisotopic Mass: 157.95030784
• SMILES: [13CH3][13CH2]I
• Canonical SMILES: [13CH3][13CH2]I
• InChI: InChI=1S/C2H5I/c1-2-3/h2H2,1H3/i1+1,2+1
• InChIKey: HVTICUPFWKNHNG-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo(1,2-^1^3C₂)ethane
• IUPAC Traditional name: 1-iodo(1,2-^1^3C₂)ethane
• Synonyms: Ethyl-13C2 iodide; Iodoethane-13C2; 乙基碘-13C2; 碘乙烷-13C2

Database IDs

• CAS Number: 34189-74-7
• MDL Number: MFCD00083997
• PubChem SID: 162239245; 24863450
• PubChem CID: 10855737

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: 1.975 g/mL at 25 °C
• Refractive Index: n20/D 1.512(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: 99 atom % 13C
• Contains: copper as stabilizer
• Mol. Weight: mol wt 157.93 by atom % calculation
• Linear Formula: 13CH313CH2I

DETAILS

Sigma Aldrich - 376531

Packaging
100 mg 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.