4-bromo-2,2-difluoro-2H-1,3-benzodioxole

• ChemBase ID: 29887
• Molecular Formular: C7H3BrF2O2
• Molecular Mass: 236.9983264
• Monoisotopic Mass: 235.92844778
• SMILES: c1cc(c2c(c1)OC(O2)(F)F)Br
• Canonical SMILES: Brc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C7H3BrF2O2/c8-4-2-1-3-5-6(4)12-7(9,10)11-5/h1-3H
• InChIKey: LSZYHXNOLVSZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,2-difluoro-2H-1,3-benzodioxole
• IUPAC Traditional name: 4-bromo-2,2-difluoro-1,3-benzodioxole
• Synonyms: 1-Bromo-2,3-[(difluoromethylene)dioxy]benzene; 2,3-[(Difluoromethylene)dioxy]bromobenzene; 4-Bromo-2,2-difluoro-1,3-benzodioxole; 4-Bromo-2,2-difluoro-1,3-benzodioxole 98%; 4-Bromo-2,2-difluoro-1,3-benzodioxole; 4-溴-2,2-二氟-1,3-苯并二氧杂环戊烯; 4-溴-2,2-二氟-1,3-苯并二氧杂环戊二烯

Database IDs

• CAS Number: 144584-66-7
• MDL Number: MFCD01631385
• PubChem SID: 160993194
• PubChem CID: 2773297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7579763
• LogD (pH = 7.4): 3.7579763
• Log P: 3.7579763
• Molar Refractivity: 37.5176 cm^3
• Polarizability: 15.623712 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-79°C/12mm
• Flash Point: 194 °F; 90 °C; 90.6°C
• Density: 1.721; 1.721 g/mL at 25 °C
• Refractive Index: 1.4968; n20/D 1.497

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C7H3BrF2O2

DETAILS

Sigma Aldrich - 714542

Packaging
1 g in glass bottle