dibromo(chloro)(13C)methane

• ChemBase ID: 136505
• Molecular Formular: CHBr2Cl
• Molecular Mass: 209.27229484
• Monoisotopic Mass: 206.81670655
• SMILES: [13CH](Cl)(Br)Br
• Canonical SMILES: Cl[13CH](Br)Br
• InChI: InChI=1S/CHBr2Cl/c2-1(3)4/h1H/i1+1
• InChIKey: GATVIKZLVQHOMN-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibromo(chloro)(^1^3C)methane
• IUPAC Traditional name: dibromo(chloro)(^1^3C)methane
• Synonyms: Chlorodibromomethane-13C; Dibromochloromethane-13C; Chlorodibromomethane13C; Dibromomonochloromethane13C; Monochlorodibromomethane13C; Dibromochloromethane-13C

Database IDs

• CAS Number: 93951-99-6
• MDL Number: MFCD19704780
• PubChem SID: 162230775
• PubChem CID: 11790460

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1260462
• LogD (pH = 7.4): 2.1260462
• Log P: 2.1260462
• Molar Refractivity: 26.9843 cm^3
• Polarizability: 10.782555 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -22 °C(lit.)
• Boiling Point: 119-120 °C/748 mmHg(lit.)
• Density: 2.463 g/mL at 25 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 209.26 by atom % calculation
• Linear Formula: Br213CHCl

DETAILS

Sigma Aldrich - 735108

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 - D425207

The labelled analogue of a volatile halogenated methane present in trace amounts in drinking water as a result of the water treatment process. It is useful as chain transfer agents in PVC polymerization.

REFERENCES

• Stanaback, R.J.: Tech. Pap. Soc. Plast. Engin., 23, 262 (1977)
• Nestmann, E.R. et al.: Water Chlorin. Env. Impact Health. Eff., 4, 1151 (1977)