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

• ChemBase ID: 135792
• Molecular Formular: C3H6BrCl
• Molecular Mass: 160.41470451
• Monoisotopic Mass: 158.94420439
• SMILES: [13CH2]([13CH2]Cl)[13CH2]Br
• Canonical SMILES: Cl[13CH2][13CH2][13CH2]Br
• InChI: InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2/i1+1,2+1,3+1
• InChIKey: MFESCIUQSIBMSM-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chloro(1,2,3-^1^3C₃)propane
• IUPAC Traditional name: 1-bromo-3-chloro(1,2,3-^1^3C₃)propane
• Synonyms: 1-Bromo-3-chloropropane-13C3; 1-溴-3-氯丙烷-13C3

Database IDs

• MDL Number: MFCD08702828
• PubChem SID: 162230064
• PubChem CID: 71309425

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7459596
• LogD (pH = 7.4): 1.7459596
• Log P: 1.7459596
• Molar Refractivity: 28.5045 cm^3
• Polarizability: 11.027107 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-145 °C(lit.)
• Density: 1.622 g/mL at 25 °C
• Mass Shift: M+3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 160.38 by atom % calculation
• Linear Formula: Cl13CH213CH213CH2Br

DETAILS

Sigma Aldrich - 603775

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.