2-(bromomethyl)-1,3-dioxolane

• ChemBase ID: 89812
• Molecular Formular: C4H7BrO2
• Molecular Mass: 167.00118
• Monoisotopic Mass: 165.96294146
• SMILES: O1C(OCC1)CBr
• Canonical SMILES: BrCC1OCCO1
• InChI: InChI=1S/C4H7BrO2/c5-3-4-6-1-2-7-4/h4H,1-3H2
• InChIKey: CKIIJIDEWWXQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1,3-dioxolane
• IUPAC Traditional name: 2-(bromomethyl)-1,3-dioxolane
• Synonyms: 2-Bromomethyl-1,3-dioxolane; Bromoacetaldehyde ethylene acetal; (1,3-Dioxolan-2-yl)methyl bromide; 2-(Bromomethyl)-1,3-dioxolane; 溴代乙醛缩乙二醇; 2-溴甲基-1,3-二氧戊环; 2-溴甲基-1,3-二噁茂烷

Database IDs

• CAS Number: 4360-63-8
• EC Number: 224-443-6
• MDL Number: MFCD00003214
• Beilstein Number: 103309
• PubChem SID: 162076668; 24850558; 24853544
• PubChem CID: 78068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0819122
• LogD (pH = 7.4): 1.0819122
• Log P: 1.0819122
• Molar Refractivity: 29.1514 cm^3
• Polarizability: 11.77032 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175°C; 80-82 °C/27 mmHg(lit.); 80-82°C/27mm
• Flash Point: 143.6 °F; 62 °C; 62°C; 62°C(145°F)
• Density: 1.613; 1.613 g/mL at 25 °C(lit.); 1.628
• Refractive Index: 1.4820; n20/D 1.482; n20/D 1.482(lit.)
• Hydrophobicity(logP): 0.624

Safety Information

• Storage Warning: Irritant/Light Sensitive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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: ≥95.5% (GC); 95%; 95+%; 96%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C4H7BrO2

DETAILS

Sigma Aldrich - 226122

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 17618

Other Notes
Useful synthon for the preparation of α,β-unsaturated aldehydes1; Synthon, for the preparation of 1,4-dialdehyde monoacetals2