1-bromo(2H9)cyclopentane

• ChemBase ID: 147470
• Molecular Formular: C5H9Br
• Molecular Mass: 149.02896
• Monoisotopic Mass: 147.98876229
• SMILES: C1CCC(C1)Br
• Canonical SMILES: BrC1CCCC1
• InChI: InChI=1S/C5H9Br/c6-5-3-1-2-4-5/h5H,1-4H2
• InChIKey: BRTFVKHPEHKBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(^2H₉)cyclopentane
• IUPAC Traditional name: 1-bromo(^2H₉)cyclopentane
• Synonyms: Cyclopentyl bromide-d9; Bromocyclopentane-d9; 环戊基溴-d9; 溴代环戊烷-d9

Database IDs

• CAS Number: 35468-44-1
• MDL Number: MFCD00190386
• PubChem SID: 162241658; 24872702
• PubChem CID: 16213530

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.376212
• LogD (pH = 7.4): 2.376212
• Log P: 2.376212
• Molar Refractivity: 30.709 cm^3
• Polarizability: 11.955966 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-139 °C(lit.)
• Flash Point: 107.6 °F; 42 °C
• Density: 1.473 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.488(lit.)
• Mass Shift: M+9

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 23-24/25
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• RID/ADR: UN 1993 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 157.90 by atom % calculation
• Linear Formula: C5D9Br

DETAILS

Sigma Aldrich - 491942

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.