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

• ChemBase ID: 138213
• Molecular Formular: C2H4Br2
• Molecular Mass: 189.84646968
• Monoisotopic Mass: 187.8746838
• SMILES: [13CH2]([13CH2]Br)Br
• Canonical SMILES: Br[13CH2][13CH2]Br
• InChI: InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2/i1+1,2+1
• InChIKey: PAAZPARNPHGIKF-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo(1,2-^1^3C₂)ethane
• IUPAC Traditional name: 1,2-dibromo(1,2-^1^3C₂)ethane
• Synonyms: Ethylene-13C2 dibromide; 1,2-Dibromoethane-13C2; 乙撑-13C2 二溴; 1,2-二溴乙烷-13C2

Database IDs

• CAS Number: 33458-49-0
• MDL Number: MFCD00142466
• PubChem SID: 162232471; 24872250
• PubChem CID: 12998452

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8714951
• LogD (pH = 7.4): 1.8714951
• Log P: 1.8714951
• Molar Refractivity: 26.6226 cm^3
• Polarizability: 10.465909 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8-11 °C(lit.)
• Boiling Point: 131-132 °C(lit.)
• Density: 2.203 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1605
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 45-23/24/25-36/37/38-51/53
• Safety Statements: 53-45-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335-H350-H411
• GHS Precautionary statements: P201-P261-P273-P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 1605 6.1/PG 1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 189.83 by atom % calculation
• Linear Formula: Br13CH213CH2Br

DETAILS

Sigma Aldrich - 487198

Packaging
1 g in ampule
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.