(2-bromoethyl)cyclohexane

• ChemBase ID: 147569
• Molecular Formular: C8H15Br
• Molecular Mass: 191.1087
• Monoisotopic Mass: 190.03571248
• SMILES: C1CCC(CC1)CCBr
• Canonical SMILES: BrCCC1CCCCC1
• InChI: InChI=1S/C8H15Br/c9-7-6-8-4-2-1-3-5-8/h8H,1-7H2
• InChIKey: JRQAAYVLPPGEHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromoethyl)cyclohexane
• IUPAC Traditional name: 2-bromoethylcyclohexane
• Synonyms: 2-Cyclohexylethyl bromide; 1-Bromo-2-cyclohexylethane; 1-Bromo-2-cyclohexylethane; (2-Bromoethyl)cyclohexane; 2-环己基乙基溴; 2-环己基溴乙烷; (2-溴代乙基)环己烷

Database IDs

• CAS Number: 1647-26-3
• EC Number: 216-712-1
• MDL Number: MFCD00019398
• Beilstein Number: 1919816
• PubChem SID: 24870450; 162241757
• PubChem CID: 15440

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5024083
• LogD (pH = 7.4): 3.5024083
• Log P: 3.5024083
• Molar Refractivity: 44.7188 cm^3
• Polarizability: 17.38821 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 209 °C(lit.); 70-71°C/6mm
• Flash Point: 204.8 °F; 96 °C; 96°C(204°F)
• Density: 1.221; 1.221 g/mL at 25 °C(lit.)
• Refractive Index: 1.4900; n20/D 1.49(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: C6H11CH2CH2Br

DETAILS

Sigma Aldrich - 467952

Packaging
5 g in glass bottle