1-bromo(1,1,2,2-2H4)propane

• ChemBase ID: 136024
• Molecular Formular: C3H7Br
• Molecular Mass: 122.99168
• Monoisotopic Mass: 121.97311222
• SMILES: C(C)CBr
• Canonical SMILES: CCCBr
• InChI: InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3
• InChIKey: CYNYIHKIEHGYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(1,1,2,2-^2H₄)propane
• IUPAC Traditional name: 1-bromo(1,1,2,2-^2H₄)propane
• Synonyms: Propyl bromide-1,1,2,2-d4; 1-Bromopropane-1,1,2,2-d4; 正丙基溴-1,1,2,2-d4; 1-溴丙烷-1,1,2,2-d4

Database IDs

• MDL Number: MFCD01074202
• PubChem SID: 162230295
• PubChem CID: 71309549

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: 9.0538845 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: 1.397 g/mL at 25 °C
• Mass Shift: M+4

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 126.94 by atom % calculation
• Linear Formula: CH3CD2CD2Br

DETAILS

Sigma Aldrich - 614815

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.