1-bromo(16,16,16-2H3)hexadecane

• ChemBase ID: 134681
• Molecular Formular: C16H33Br
• Molecular Mass: 305.33722
• Monoisotopic Mass: 304.17656306
• SMILES: CCCCCCCCCCCCCCCCBr
• Canonical SMILES: CCCCCCCCCCCCCCCCBr
• InChI: InChI=1S/C16H33Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
• InChIKey: HNTGIJLWHDPAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(16,16,16-^2H₃)hexadecane
• IUPAC Traditional name: 1-bromo(16,16,16-^2H₃)hexadecane
• Synonyms: Cetyl bromide-16,16,16-d3; Hexadecyl bromide-16,16,16-d3; 1-Bromohexadecane-16,16,16-d3; 十六烷基溴-16,16,16-d3; 鲸蜡基溴-16,16,16-d3; 1-溴十六烷-16,16,16-d3

Database IDs

• CAS Number: 284474-40-4
• MDL Number: MFCD01074190
• PubChem SID: 162228957
• PubChem CID: 71308861

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.680233
• LogD (pH = 7.4): 7.680233
• Log P: 7.680233
• Molar Refractivity: 83.3814 cm^3
• Polarizability: 32.75086 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 16-18 °C(lit.)
• Boiling Point: 190 °C/11 mmHg(lit.)
• Flash Point: 177 °C; 350.6 °F
• Density: 1.009 g/mL at 25 °C
• Mass Shift: M+3

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: 99 atom % D
• Mol. Weight: mol wt 308.33 by atom % calculation
• Linear Formula: CD3(CH2)14CH2Br

DETAILS

Sigma Aldrich - 588326

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.