1,3-dibromo(1,2,3-13C3)propan-2-one

• ChemBase ID: 136536
• Molecular Formular: C3H4Br2O
• Molecular Mass: 218.84922451
• Monoisotopic Mass: 216.87295326
• SMILES: [13CH2]([13C](=O)[13CH2]Br)Br
• Canonical SMILES: Br[13CH2][13C](=O)[13CH2]Br
• InChI: InChI=1S/C3H4Br2O/c4-1-3(6)2-5/h1-2H2/i1+1,2+1,3+1
• InChIKey: LQQKDSXCDXHLLF-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo(1,2,3-^1^3C₃)propan-2-one
• IUPAC Traditional name: 1,3-dibromo(1,2,3-^1^3C₃)propan-2-one
• Synonyms: 1,3-Dibromoacetone-13C3

Database IDs

• CAS Number: 1313734-85-8
• MDL Number: MFCD19686981
• PubChem SID: 162230806
• PubChem CID: 71309899

CALCULATED PROPERTIES

• Acid pKa: 16.58229
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.551958
• LogD (pH = 7.4): 1.551958
• Log P: 1.551958
• Molar Refractivity: 31.6682 cm^3
• Polarizability: 12.459155 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 102 °C; 215.6 °F
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 218.82 by atom % calculation
• Linear Formula: Br13CH213CO13CH2Br

DETAILS

Sigma Aldrich - 739243

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.