1-bromo-3-chloro(2H6)propane

• ChemBase ID: 135329
• Molecular Formular: C3H6BrCl
• Molecular Mass: 157.43674
• Monoisotopic Mass: 155.93413987
• SMILES: C(CCl)CBr
• Canonical SMILES: ClCCCBr
• InChI: InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2
• InChIKey: MFESCIUQSIBMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chloro(^2H₆)propane
• IUPAC Traditional name: 1-bromo-3-chloro(^2H₆)propane
• Synonyms: 1-Bromo-3-chloropropane-d6; 1-溴-3-氯丙烷-d6

Database IDs

• MDL Number: MFCD04118298
• PubChem SID: 162229603
• PubChem CID: 59596020

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: 11.016659 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: 1.652 g/mL at 25 °C
• Mass Shift: M+6

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 163.35 by atom % calculation
• Linear Formula: ClCD2CD2CD2Br

DETAILS

Sigma Aldrich - 617164

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.