1-bromo(2H17)octane

• ChemBase ID: 147643
• Molecular Formular: C8H17Br
• Molecular Mass: 193.12458
• Monoisotopic Mass: 192.05136254
• SMILES: CCCCCCCCBr
• Canonical SMILES: CCCCCCCCBr
• InChI: InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
• InChIKey: VMKOFRJSULQZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(^2H₁₇)octane
• IUPAC Traditional name: 1-bromo(^2H₁₇)octane
• Synonyms: Octyl-d17 bromide; 1-Bromooctane-d17; 辛基溴-d17; 1-溴辛烷-d17

Database IDs

• CAS Number: 126840-36-6
• MDL Number: MFCD00148962
• PubChem SID: 24872037; 162241830
• PubChem CID: 16213278

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.123684
• LogD (pH = 7.4): 4.123684
• Log P: 4.123684
• Molar Refractivity: 46.5734 cm^3
• Polarizability: 18.085752 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -55 °C(lit.)
• Boiling Point: 201 °C(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 1.217 g/mL at 25 °C
• Refractive Index: n20/D 1.4518(lit.)
• Mass Shift: M+17

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 209.89 by atom % calculation
• Linear Formula: CD3(CD2)6CD2Br

DETAILS

Sigma Aldrich - 485195

Packaging
5 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.