1-bromo(5,5,5-2H3)pentane

• ChemBase ID: 134694
• 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(5,5,5-^2H₃)pentane
• IUPAC Traditional name: 1-bromo(5,5,5-^2H₃)pentane
• Synonyms: Amyl bromide-5,5,5-d3; 1-Bromopentane-5,5,5-d3; 溴代戊烷-5,5,5-d3; 1-溴戊烷-5,5,5-d3

Database IDs

• CAS Number: 75736-50-4
• MDL Number: MFCD00209696
• PubChem SID: 162228970; 24881214
• PubChem CID: 12216004

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: 12.648056 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.)
• Flash Point: 32 °C; 89.6 °F
• Density: 1.242 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 3

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 154.03 by atom % calculation
• Linear Formula: CD3C(CH2)3CH2Br

DETAILS

Sigma Aldrich - 588369

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.