2-(2-bromophenyl)-1,3-dioxolane

• ChemBase ID: 88893
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O1C(c2ccccc2Br)OCC1
• Canonical SMILES: Brc1ccccc1C1OCCO1
• InChI: InChI=1S/C9H9BrO2/c10-8-4-2-1-3-7(8)9-11-5-6-12-9/h1-4,9H,5-6H2
• InChIKey: IWSGKSUCFVOWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)-1,3-dioxolane
• IUPAC Traditional name: 2-(2-bromophenyl)-1,3-dioxolane
• Synonyms: 2-(2-Bromophenyl)-1,3-dioxolane; 2-Bromobenzaldehyde ethylene acetal; 2-Bromobenzaldehyde ethylene acetal; 2-(2-Bromophenyl)-1,3-dioxolane; 2-(2-溴苯基)-1,3-二氧戊环; 2-溴苯甲醛乙烯醛

Database IDs

• CAS Number: 34824-58-3
• EC Number: 000-000-0
• MDL Number: MFCD00155124
• Beilstein Number: 1284374
• PubChem SID: 162075790; 24883895
• PubChem CID: 553534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7251527
• LogD (pH = 7.4): 2.7251527
• Log P: 2.7251527
• Molar Refractivity: 49.06 cm^3
• Polarizability: 19.349463 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-127°C/5mm; 126-127°C/5mm
• Flash Point: >121 °C; >121°C; >249.8 °F
• Density: 1.535; 1.535 g/mL at 25 °C(lit.)
• Refractive Index: 1.568; 1.5680; n20/D 1.569(lit.)

Safety Information

• Storage Warning: Harmful/Light Sensitive/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 98%; 98+%
• Empirical Formula (Hill Notation): C9H9BrO2

DETAILS

Sigma Aldrich - 652652

Packaging
5, 25 g in glass bottle