1-bromo(2H11)pentane

• ChemBase ID: 134980
• Molecular Formular: C5H11Br
• Molecular Mass: 151.04484
• Monoisotopic Mass: 150.00441235
• SMILES: CCCCCBr
• Canonical SMILES: CCCCCBr
• InChI: InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3
• InChIKey: YZWKKMVJZFACSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(^2H₁₁)pentane
• IUPAC Traditional name: 1-bromo(^2H₁₁)pentane
• Synonyms: Amyl bromide-d11; 1-Bromopentane-d11; 溴代戊烷-d11; 1-溴戊烷-d11

Database IDs

• MDL Number: MFCD01073969
• PubChem SID: 162229255
• PubChem CID: 10964821

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7899778
• LogD (pH = 7.4): 2.7899778
• Log P: 2.7899778
• Molar Refractivity: 32.7704 cm^3
• Polarizability: 12.640941 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -95 °C(lit.)
• Boiling Point: 130 °C(lit.)
• Density: 1.306 g/mL at 25 °C
• Mass Shift: M+11

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 161.89 by atom % calculation
• Linear Formula: CD3(CD2)3CD2Br

DETAILS

Sigma Aldrich - 614513

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.