1-bromo(4,4,4-2H3)butane

• ChemBase ID: 134699
• Molecular Formular: C4H9Br
• Molecular Mass: 137.01826
• Monoisotopic Mass: 135.98876229
• SMILES: CCCCBr
• Canonical SMILES: CCCCBr
• InChI: InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3
• InChIKey: MPPPKRYCTPRNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(4,4,4-^2H₃)butane
• IUPAC Traditional name: 1-bromo(4,4,4-^2H₃)butane
• Synonyms: 1-Bromobutane; 1-Butyl Bromide; Butyl Bromide; n-Butyl Bromide; 1-Bromobutane; 1-Bromobutane-d3; 1-Butyl Bromide-d3; Butyl Bromide-d3; n-Butyl Bromide-d3; 4-Bromobutane-1,1,1-d3; 1-Bromobutane-d3; Butyl bromide-4,4,4-d3; 1-Bromobutane-4,4,4-d3; 丁基溴-4,4,4-d3; 1-溴丁烷-4,4,4-d3

Database IDs

• CAS Number: 55724-42-0; 109-65-9
• MDL Number: MFCD01073988
• PubChem SID: 162228975
• PubChem CID: 12236151

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3454092
• LogD (pH = 7.4): 2.3454092
• Log P: 2.3454092
• Molar Refractivity: 28.1694 cm^3
• Polarizability: 10.848078 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -112 °C(lit.)
• Boiling Point: 100-104 °C(lit.)
• Flash Point: 22 °C; 71.6 °F
• Density: 1.303 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1126
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 10-36/37/38-52/53
• Safety Statements: 16-26-36-60-61
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1126 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 139.98 by atom % calculation
• Linear Formula: CD3(CH2)2CH2Br

DETAILS

Sigma Aldrich - 588288

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.

Toronto Research Chemicals - B681832

1-Bromobutane-d3 is used in the synthesis of specifically-deuterated procaine and tetracaine.

Toronto Research Chemicals - B681830

1-Bromobutane is used in the synthesis of procaine and tetracaine.

REFERENCES

• Boulanger, Y., et al.: J. Labelled Comp. Radiopharm., 18, 1197 (1981)
• Boulanger, Y., et al.: J. Labelled Comp. Radiopharm., 18, 1197 (1981)