tribromo(13C)methane

• ChemBase ID: 137303
• Molecular Formular: CHBr3
• Molecular Mass: 253.72329484
• Monoisotopic Mass: 250.76619087
• SMILES: [13CH](Br)(Br)Br
• Canonical SMILES: Br[13CH](Br)Br
• InChI: InChI=1S/CHBr3/c2-1(3)4/h1H/i1+1
• InChIKey: DIKBFYAXUHHXCS-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tribromo(^1^3C)methane
• IUPAC Traditional name: tribromo(^1^3C)methane
• Synonyms: Tribromomethane-13C; Bromoform-13C; 三溴甲烷-13C; 溴仿-13C

Database IDs

• CAS Number: 72802-81-4
• MDL Number: MFCD00083908
• PubChem SID: 24877808; 162231567
• PubChem CID: 12302087

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.276419
• LogD (pH = 7.4): 2.276419
• Log P: 2.276419
• Molar Refractivity: 29.7928 cm^3
• Polarizability: 12.047271 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 5-8 °C(lit.)
• Boiling Point: 146-150 °C(lit.)
• Density: 2.905 g/mL at 25 °C
• Refractive Index: n20/D 1.596(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2515
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-23-36/38-51/53
• Safety Statements: 28-45-61-63
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H331-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P311
• RID/ADR: UN 2515 6.1/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Contains: copper as stabilizer
• Mol. Weight: mol wt 253.72 by atom % calculation
• Linear Formula: 13CHBr3

DETAILS

Sigma Aldrich - 531219

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.