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

• ChemBase ID: 135908
• Molecular Formular: C3H7Br
• Molecular Mass: 125.96964451
• Monoisotopic Mass: 124.98317674
• SMILES: [13CH3][13CH2][13CH2]Br
• Canonical SMILES: [13CH3][13CH2][13CH2]Br
• InChI: InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3/i1+1,2+1,3+1
• InChIKey: CYNYIHKIEHGYOZ-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(1,2,3-^1^3C₃)propane
• IUPAC Traditional name: 1-bromo(1,2,3-^1^3C₃)propane
• Synonyms: Propyl bromide-13C3; 1-Bromopropane-13C3; 正丙基溴-13C3; 1-溴丙烷-13C3

Database IDs

• MDL Number: MFCD08702821
• PubChem SID: 162230179
• PubChem CID: 71309480

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9008404
• LogD (pH = 7.4): 1.9008404
• Log P: 1.9008404
• Molar Refractivity: 23.5684 cm^3
• Polarizability: 9.060646 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -110 °C(lit.)
• Boiling Point: 71 °C(lit.)
• Density: 1.386 g/mL at 25 °C
• Mass Shift: M+3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 125.95 by atom % calculation
• Linear Formula: 13CH313CH213CH2Br

DETAILS

Sigma Aldrich - 600040

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.