2,2-difluoro-5-nitro-2H-1,3-benzodioxole

• ChemBase ID: 296084
• Molecular Formular: C7H3F2NO4
• Molecular Mass: 203.0998264
• Monoisotopic Mass: 203.00301402
• SMILES: c1cc2c(cc1[N+](=O)[O-])OC(O2)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C7H3F2NO4/c8-7(9)13-5-2-1-4(10(11)12)3-6(5)14-7/h1-3H
• InChIKey: YCLXTFDBDIYVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-5-nitro-2H-1,3-benzodioxole
• IUPAC Traditional name: 2,2-difluoro-5-nitro-1,3-benzodioxole
• Synonyms: 2,2-Difluoro-5-nitro-1,3-benzodioxole; 2,2-二氟-5-硝基-1,3-苯并二噁戊环

Database IDs

• CAS Number: 1645-96-1
• MDL Number: MFCD02250294
• PubChem SID: 180681615
• PubChem CID: 21236553

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9292078
• LogD (pH = 7.4): 2.9292078
• Log P: 2.9292078
• Molar Refractivity: 36.2153 cm^3
• Polarizability: 14.6057205 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-66°C/2mm
• Refractive Index: 1.5100

Safety Information

• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%