3-(bromomethyl)oxolane

• ChemBase ID: 63358
• Molecular Formular: C5H9BrO
• Molecular Mass: 165.02836
• Monoisotopic Mass: 163.98367691
• SMILES: C1CC(CBr)CO1
• Canonical SMILES: BrCC1COCC1
• InChI: InChI=1S/C5H9BrO/c6-3-5-1-2-7-4-5/h5H,1-4H2
• InChIKey: AXQYVOIYCYAVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)oxolane
• IUPAC Traditional name: 3-(bromomethyl)oxolane
• Synonyms: Tetrahydro-3-furanylmethyl bromide; 3-(Bromomethyl)tetrahydrofuran; 3-(bromomethyl)oxolane; 3-(bromomethyl)tetrahydrofuran; 3-Bromomethyl-tetrahydro-furan

Database IDs

• CAS Number: 165253-29-2
• MDL Number: MFCD08234790
• PubChem SID: 162029097
• PubChem CID: 14173422

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.040285
• LogD (pH = 7.4): 1.040285
• Log P: 1.040285
• Molar Refractivity: 32.8895 cm^3
• Polarizability: 12.745342 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 167 °F; 75 °C
• Density: 1.495 g/mL at 25 °C
• Refractive Index: n20/D 1.494
• Hydrophobicity(logP): 1.048

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: >95%; 95%; 98%
• Empirical Formula (Hill Notation): C5H9BrO

DETAILS

Sigma Aldrich - 736767

Packaging
250 mg in glass bottle