1,3-dibromo(1,2,3-13C3)propane

• ChemBase ID: 135134
• Molecular Formular: C3H6Br2
• Molecular Mass: 204.86570451
• Monoisotopic Mass: 202.89368871
• SMILES: [13CH2]([13CH2]Br)[13CH2]Br
• Canonical SMILES: Br[13CH2][13CH2][13CH2]Br
• InChI: InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2/i1+1,2+1,3+1
• InChIKey: VEFLKXRACNJHOV-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo(1,2,3-^1^3C₃)propane
• IUPAC Traditional name: 1,3-dibromo(1,2,3-^1^3C₃)propane
• Synonyms: 1,3-Dibromopropane-13C3; 1,3-二溴丙烷-13C3

Database IDs

• MDL Number: MFCD00083935
• PubChem SID: 162229409
• PubChem CID: 71309104

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9314549
• LogD (pH = 7.4): 1.9314549
• Log P: 1.9314549
• Molar Refractivity: 31.488 cm^3
• Polarizability: 12.185403 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -34 °C(lit.)
• Boiling Point: 167 °C(lit.)
• Density: 2.018 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• Storage Temperature: -20°C

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 204.84 by atom % calculation
• Linear Formula: Br13CH213CH213CH2Br

DETAILS

Sigma Aldrich - 603716

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.