2-[(6-bromohexyl)oxy]oxane

• ChemBase ID: 145369
• Molecular Formular: C11H21BrO2
• Molecular Mass: 265.18724
• Monoisotopic Mass: 264.07249191
• SMILES: C1CCOC(C1)OCCCCCCBr
• Canonical SMILES: BrCCCCCCOC1CCCCO1
• InChI: InChI=1S/C11H21BrO2/c12-8-4-1-2-5-9-13-11-7-3-6-10-14-11/h11H,1-10H2
• InChIKey: CWSSIUJITPYGLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-bromohexyl)oxy]oxane
• IUPAC Traditional name: 2-[(6-bromohexyl)oxy]oxane
• Synonyms: 6-Tetrahydropyraryloxy-1-bromohexane; 1-Bromo-6-tetrahydropyranyloxyhexane; 2-(6-Bromohexyloxy)tetrahydro-2H-pyran; 2-(6-BroMohexyloxy)tetrahydro-2H-pyran; 2-(6-溴己氧基)四氢吡喃; 2-(6-溴己氧基)四氢-2H-吡喃

Database IDs

• CAS Number: 53963-10-3
• EC Number: 258-891-9
• MDL Number: MFCD00057971
• PubChem SID: 24877610; 162239575
• PubChem CID: 103860

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3415616
• LogD (pH = 7.4): 3.3415616
• Log P: 3.3415616
• Molar Refractivity: 62.0848 cm^3
• Polarizability: 24.353338 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125 °C/0.1 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.209 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Contains: 1% potassium carbonate as stabilizer
• Empirical Formula (Hill Notation): C11H21BrO2

DETAILS

Sigma Aldrich - 528692

Packaging
5 g in glass bottle