2-(bromomethyl)oxane

• ChemBase ID: 122859
• Molecular Formular: C6H11BrO
• Molecular Mass: 179.05494
• Monoisotopic Mass: 177.99932697
• SMILES: O1C(CBr)CCCC1
• Canonical SMILES: BrCC1CCCCO1
• InChI: InChI=1S/C6H11BrO/c7-5-6-3-1-2-4-8-6/h6H,1-5H2
• InChIKey: MHNWCBOXPOLLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)oxane
• IUPAC Traditional name: 2-(bromomethyl)oxane
• Synonyms: 2-(bromomethyl)tetrahydro-2H-pyran; Tetrahydro-2H-pyran-2-methyl bromide; 2-(Bromomethyl)tetrahydro-2H-pyran; 四氢-2H-吡喃-2-甲基溴; 2-(溴甲基)四氢-2H-吡喃

Database IDs

• CAS Number: 34723-82-5
• MDL Number: MFCD00010116
• PubChem SID: 162217212; 24855752
• PubChem CID: 141917

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8846678
• LogD (pH = 7.4): 1.8846678
• Log P: 1.8846678
• Molar Refractivity: 37.1515 cm^3
• Polarizability: 14.539238 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -59--58 °C(lit.)
• Boiling Point: 153 °C(lit.)
• Flash Point: 149 °F; 65 °C
• Density: 1.397 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.489(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H11BrO

DETAILS

Sigma Aldrich - 262579

Packaging
5, 25 g in glass bottle