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

• ChemBase ID: 134670
• Molecular Formular: C3H6Br2
• Molecular Mass: 202.88039484
• Monoisotopic Mass: 200.88697903
• SMILES: C([13CH2]CBr)Br
• Canonical SMILES: BrC[13CH2]CBr
• InChI: InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2/i1+1
• InChIKey: VEFLKXRACNJHOV-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 286013-06-7
• MDL Number: MFCD00083933
• PubChem SID: 162228946
• PubChem CID: 71308853

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: 1.999 g/mL at 25 °C
• Mass Shift: M+1

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

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 202.88 by atom % calculation
• Linear Formula: BrCH213CH2CH2Br

DETAILS

Sigma Aldrich - 588024

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.