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

• ChemBase ID: 94930
• Molecular Formular: C7H3ClF2O2
• Molecular Mass: 192.5473264
• Monoisotopic Mass: 191.97896346
• SMILES: Clc1ccc2c(c1)OC(O2)(F)F
• Canonical SMILES: Clc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C7H3ClF2O2/c8-4-1-2-5-6(3-4)12-7(9,10)11-5/h1-3H
• InChIKey: CVICEEPAFUYBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,2-difluoro-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-chloro-2,2-difluoro-1,3-benzodioxole
• Synonyms: 5-Chloro-2,2-difluoro-1,3-benzodioxole 98%

Database IDs

• CAS Number: 72769-08-5
• MDL Number: MFCD04972706
• PubChem SID: 162081584
• PubChem CID: 10997868

CALCULATED PROPERTIES

• Log P: 3.5932684
• Molar Refractivity: 34.6996 cm^3
• Polarizability: 14.44685 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5932684
• LogD (pH = 7.4): 3.5932684

PROPERTIES

Safety Information

• Storage Warning: Irritant