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

• ChemBase ID: 149211
• Molecular Formular: C2H5Br
• Molecular Mass: 110.95040968
• Monoisotopic Mass: 109.96417184
• SMILES: [13CH3][13CH2]Br
• Canonical SMILES: [13CH3][13CH2]Br
• InChI: InChI=1S/C2H5Br/c1-2-3/h2H2,1H3/i1+1,2+1
• InChIKey: RDHPKYGYEGBMSE-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(1,2-^1^3C₂)ethane
• IUPAC Traditional name: 1-bromo(1,2-^1^3C₂)ethane
• Synonyms: Ethyl-13C2 bromide; Bromoethane-13C2; 乙基溴-13C2; 溴乙烷-13C2

Database IDs

• CAS Number: 34189-75-8
• MDL Number: MFCD00143874
• PubChem SID: 24872383; 162243379
• PubChem CID: 16213388

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.378318
• LogD (pH = 7.4): 1.378318
• Log P: 1.378318
• Molar Refractivity: 19.0444 cm^3
• Polarizability: 7.291442 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -119 °C(lit.)
• Boiling Point: 37-40 °C(lit.)
• Flash Point: -23 °C; -9.4 °F
• Density: 1.487 g/mL at 25 °C
• Refractive Index: n20/D 1.424(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1891
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 11-20/22-40
• Safety Statements: 36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302 + H332-H351
• GHS Precautionary statements: P210-P281
• RID/ADR: UN 1891 6.1/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 110.93 by atom % calculation
• Linear Formula: 13CH313CH2Br

DETAILS

Sigma Aldrich - 488259

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.