dibromo(2H6)propane

• ChemBase ID: 134973
• Molecular Formular: C3H6Br2
• Molecular Mass: 201.88774
• Monoisotopic Mass: 199.88362419
• SMILES: C(CBr)CBr
• Canonical SMILES: BrCCCBr
• InChI: InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2
• InChIKey: VEFLKXRACNJHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibromo(^2H₆)propane
• IUPAC Traditional name: dibromo(^2H₆)propane
• Synonyms: 1,3-Dibromopropane-d6; 1,3-二溴丙烷-d6

Database IDs

• CAS Number: 120404-22-0
• MDL Number: MFCD01073980
• PubChem SID: 162229248
• PubChem CID: 56845855

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: 12.172843 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: 2.047 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 10-22-38-51/53
• Safety Statements: 16-26-36-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H411
• GHS Precautionary statements: P273

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 207.81 by atom % calculation
• Linear Formula: BrCD2CD2CD2Br

DETAILS

Sigma Aldrich - 614823

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.