[3-(bromomethyl)oxetan-3-yl]methanol

• ChemBase ID: 61708
• Molecular Formular: C5H9BrO2
• Molecular Mass: 181.02776
• Monoisotopic Mass: 179.97859153
• SMILES: C(O)C1(COC1)CBr
• Canonical SMILES: OCC1(CBr)COC1
• InChI: InChI=1S/C5H9BrO2/c6-1-5(2-7)3-8-4-5/h7H,1-4H2
• InChIKey: SESXZSLSTRITGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(bromomethyl)oxetan-3-yl]methanol
• IUPAC Traditional name: [3-(bromomethyl)oxetan-3-yl]methanol
• Synonyms: [3-(Bromomethyl)-3-oxetanyl]methanol; (3-(Bromomethyl)oxetan-3-yl)methanol; 3-Bromomethyl-3-oxetanemethanol; [3-(Bromomethyl)oxetan-3-yl]methanol; (3-Bromomethyloxetan-3-yl)methanol; 3-(Bromomethyl)-3-(hydroxymethyl)oxetane

Database IDs

• CAS Number: 22633-44-9
• MDL Number: MFCD09800598
• PubChem SID: 162027449
• PubChem CID: 529264

CALCULATED PROPERTIES

• Acid pKa: 14.942215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.03679582
• LogD (pH = 7.4): -0.036795836
• Log P: -0.03679582
• Molar Refractivity: 34.2521 cm^3
• Polarizability: 13.478091 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 242°C; 242.4°C; 242°C
• Flash Point: 100°C; 100°C(212°F)
• Density: 1.598
• Hydrophobicity(logP): -0.809

Safety Information

• Storage Warning: Corrosive/Harmful/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H9BrO2

DETAILS

Sigma Aldrich - L500208

Other Notes
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