1-bromo(2H11)cyclohexane

• ChemBase ID: 145356
• Molecular Formular: C6H11Br
• Molecular Mass: 163.05554
• Monoisotopic Mass: 162.00441235
• SMILES: C1CCC(CC1)Br
• Canonical SMILES: BrC1CCCCC1
• InChI: InChI=1S/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2
• InChIKey: AQNQQHJNRPDOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(^2H₁₁)cyclohexane
• IUPAC Traditional name: 1-bromo(^2H₁₁)cyclohexane
• Synonyms: Cyclohexyl bromide-d11; Bromocyclohexane-d11; 环己基溴-d11; 溴代环己烷-d11

Database IDs

• CAS Number: 35558-49-7
• MDL Number: MFCD00190385
• PubChem SID: 162239562; 24871685
• PubChem CID: 16213231

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8207805
• LogD (pH = 7.4): 2.8207805
• Log P: 2.8207805
• Molar Refractivity: 35.31 cm^3
• Polarizability: 13.758468 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 166-167 °C(lit.)
• Flash Point: 145.4 °F; 63 °C
• Density: 1.412 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.492(lit.)
• Mass Shift: M+11

Safety Information

• German water hazard class: 3
• Risk Statements: 52

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 173.90 by atom % calculation
• Empirical Formula (Hill Notation): C6D11Br

DETAILS

Sigma Aldrich - 480479

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.