1,3-dibromo(1,3-13C2)propane

• ChemBase ID: 134686
• Molecular Formular: C3H6Br2
• Molecular Mass: 203.87304968
• Monoisotopic Mass: 201.89033387
• SMILES: C([13CH2]Br)[13CH2]Br
• Canonical SMILES: Br[13CH2]C[13CH2]Br
• InChI: InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2/i2+1,3+1
• InChIKey: VEFLKXRACNJHOV-SUEIGJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo(1,3-^1^3C₂)propane
• IUPAC Traditional name: 1,3-dibromo(1,3-^1^3C₂)propane
• Synonyms: 1,3-Dibromopropane-1,3-13C2; 1,3-二溴丙烷-1,3-13C2

Database IDs

• CAS Number: 86318-33-4
• MDL Number: MFCD00083934
• PubChem SID: 162228962
• PubChem CID: 71308864

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.)
• Flash Point: 132.8 °F; 56 °C
• Density: 2.008 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-38-51/53
• Safety Statements: 16-26-36-61
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 203.86 by atom % calculation
• Linear Formula: Br13CH2CH213CH2Br

DETAILS

Sigma Aldrich - 588016

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.