1-iodo(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 135199
• Molecular Formular: C6H5I
• Molecular Mass: 209.96429903
• Monoisotopic Mass: 209.96372719
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)I
• Canonical SMILES: I[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: SNHMUERNLJLMHN-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-iodo(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: Iodobenzene-13C6; 1-Iodobenzene-13C6; Benzene-13C6 Iodide; NSC 9244-13C6; Phenyl-13C6 Iodide; Iodobenzene-13C6; 碘苯-13C6

Database IDs

• CAS Number: 104130-35-0
• MDL Number: MFCD00190325
• PubChem SID: 162229474
• PubChem CID: 46781968

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9021902
• LogD (pH = 7.4): 2.9021902
• Log P: 2.9021902
• Molar Refractivity: 39.4205 cm^3
• Polarizability: 15.444966 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -29 °C(lit.)
• Boiling Point: 188 °C(lit.)
• Flash Point: 170.6 °F; 77 °C
• Density: 1.876 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 209.91 by atom % calculation
• Linear Formula: 13C6H5I

DETAILS

Sigma Aldrich - 603732

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.

Toronto Research Chemicals - I689502

Used for preparation of uniformly Labelled 13C polychlorobiphenyl (PCB) standard.

REFERENCES

• McCurry, J.D., et al.: Anal. Chem., 58, 2785 (1986)