bromodichloro(13C)methane

• ChemBase ID: 136591
• Molecular Formular: CHBrCl2
• Molecular Mass: 164.82129484
• Monoisotopic Mass: 162.86722223
• SMILES: [13CH](Cl)(Cl)Br
• Canonical SMILES: Cl[13CH](Br)Cl
• InChI: InChI=1S/CHBrCl2/c2-1(3)4/h1H/i1+1
• InChIKey: FMWLUWPQPKEARP-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromodichloro(^1^3C)methane
• IUPAC Traditional name: bromodichloro(^1^3C)methane
• Synonyms: Dichlorobromomethane-13C; Bromodichloromethane-13C; Dichloromonobromomethane-13C; Monobromodichloromethane-13C; NSC 8018-13C; Bromodichloromethane-13C

Database IDs

• CAS Number: 93952-10-4
• MDL Number: MFCD20264879
• PubChem SID: 162230861
• PubChem CID: 11105706

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9756733
• LogD (pH = 7.4): 1.9756733
• Log P: 1.9756733
• Molar Refractivity: 24.1758 cm^3
• Polarizability: 9.547835 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87 °C(lit.)
• Density: 1.992 g/mL at 25 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-40-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 164.81 by atom % calculation
• Linear Formula: Br13CHCl2

DETAILS

Sigma Aldrich - 741841

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 - B683417

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 also present in swimming pools due to chlorination and can be used as tracers to identify water leaks. It

REFERENCES

• Nestmann, E.R. et al.: Water Chlorin. Env. Impact Health. Eff., 4, 1151 (1983)
• Hargesheimer, E.E. et al.: Am. J. Water Works Assoc., 40, 631 (1983)
• Stanaback, R.J.: Tech. Pap. Soc. Plast. Engin., 23, 262 (1983)