1-bromo(2H9)butane

• ChemBase ID: 139710
• 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(^2H₉)butane
• IUPAC Traditional name: 1-bromo(^2H₉)butane
• Synonyms: Butyl bromide-d9; 1-Bromobutane-d9; 丁基溴-d9; 1-溴丁烷-d9

Database IDs

• MDL Number: MFCD00142592
• PubChem SID: 162233958
• PubChem CID: 12236149

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: 10.841112 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: 10 °C; 50 °F
• Density: 1.359 g/mL at 25 °C
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 11-36/37/38-51/53
• Safety Statements: 16-26-60
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 145.89 by atom % calculation
• Linear Formula: CD3(CD2)2CD2Br

DETAILS

Sigma Aldrich - 617423

Packaging
5 g in glass bottle
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.