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

• ChemBase ID: 53689
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: c1ccc2c(c1)OC(O2)(F)F
• Canonical SMILES: FC1(F)Oc2c(O1)cccc2
• InChI: InChI=1S/C7H4F2O2/c8-7(9)10-5-3-1-2-4-6(5)11-7/h1-4H
• InChIKey: DGCOGZQDAXUUBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2H-1,3-benzodioxole
• IUPAC Traditional name: 2,2-difluoro-1,3-benzodioxole
• Synonyms: 2,2-Difluoro-1,3-benzodioxole 98%; 2,2-Difluoro-1,3-benzodioxole; 1,2-[(Difluoromethylene)dioxy]benzene; 2,2-Difluoro-1,3-benzodioxole; 2,2-Difluorobenzo[d][1,3]dioxole; 2,2-二氟苯并二噁茂

Database IDs

• CAS Number: 1583-59-1
• EC Number: 216-431-4
• MDL Number: MFCD00236217
• Beilstein Number: 1307648
• PubChem SID: 162058452
• PubChem CID: 74103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9892237
• LogD (pH = 7.4): 2.9892237
• Log P: 2.9892237
• Molar Refractivity: 29.8948 cm^3
• Polarizability: 12.447687 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-130°C; 129-130°C
• Flash Point: 32°C; 32°C(90°F)
• Density: 1.308
• Refractive Index: 1.443; 1.4430

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold; IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%