1-bromo(2H25)dodecane

• ChemBase ID: 147467
• Molecular Formular: C12H25Br
• Molecular Mass: 249.2309
• Monoisotopic Mass: 248.1139628
• SMILES: CCCCCCCCCCCCBr
• Canonical SMILES: CCCCCCCCCCCCBr
• InChI: InChI=1S/C12H25Br/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3
• InChIKey: PBLNBZIONSLZBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(^2H₂₅)dodecane
• IUPAC Traditional name: 1-bromo(^2H₂₅)dodecane
• Synonyms: Lauryl bromide-d25; 1-Bromododecane-d25; 月桂基溴-d25; 1-溴十二烷-d25

Database IDs

• CAS Number: 204259-66-5
• MDL Number: MFCD00142593
• PubChem SID: 162241655; 24872280
• PubChem CID: 16213354

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.9019585
• LogD (pH = 7.4): 5.9019585
• Log P: 5.9019585
• Molar Refractivity: 64.9774 cm^3
• Polarizability: 25.399982 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -11--9 °C(lit.)
• Boiling Point: 134-135 °C/6 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.141 g/mL at 25 °C
• Refractive Index: n20/D 1.458(lit.)
• Mass Shift: M+25

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 273.88 by atom % calculation
• Linear Formula: CD3(CD2)10CD2Br

DETAILS

Sigma Aldrich - 487511

Packaging
1 g in ampule
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.