2-(3-bromopropoxy)oxane

• ChemBase ID: 81992
• Molecular Formular: C8H15BrO2
• Molecular Mass: 223.1075
• Monoisotopic Mass: 222.02554172
• SMILES: O1C(OCCCBr)CCCC1
• Canonical SMILES: BrCCCOC1CCCCO1
• InChI: InChI=1S/C8H15BrO2/c9-5-3-7-11-8-4-1-2-6-10-8/h8H,1-7H2
• InChIKey: HJNHUFQGDJLQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromopropoxy)oxane
• IUPAC Traditional name: 2-(3-bromopropoxy)oxane
• Synonyms: 2-(3-Bromopropoxy)tetrahydro-2H-pyran; 1-Bromo-3-(tetrahydropyranyloxy)propane; 2-(3-Bromopropoxy)tetrahydro-2H-pyran; 1-溴-3-(四氢吡喃基氧)丙烷; 2-(3-溴丙氧基)四氢-2H-吡喃

Database IDs

• CAS Number: 33821-94-2
• MDL Number: MFCD00058593
• Beilstein Number: 106236
• PubChem SID: 24851002; 24866048; 162069111
• PubChem CID: 2777988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9350615
• LogD (pH = 7.4): 1.9350615
• Log P: 1.9350615
• Molar Refractivity: 48.2382 cm^3
• Polarizability: 18.918285 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64.5 °C/0.8 mmHg(lit.); 64.5°C/0.8mm
• Flash Point: 106 °C; 106°C; 222.8 °F
• Density: 1.317; 1.317 g/mL at 25 °C(lit.)
• Refractive Index: 1.478; n20/D 1.478(lit.)

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Light Sensitive/Store under Argon/Store at -20°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (AT); 95+%; 98%
• Grade: purum
• Contains: potassium carbonate as stabilizer
• Empirical Formula (Hill Notation): C8H15BrO2

DETAILS

Apollo Scientific Ltd - OR24692

Stabilised with potassium carbonate

Sigma Aldrich - 415979

Application
The latent alcohol functionality of this bifunctional building block can be generated using aqueous acid.1,2
Packaging
5 g in glass bottle

Sigma Aldrich - 18250

Other Notes
Protected derivative of 3-bromopropanol used in C-alkylation reactions1,2