5-bromo-6-chloro-2,2-difluoro-2H-1,3-benzodioxole

• ChemBase ID: 97777
• Molecular Formular: C7H2BrClF2O2
• Molecular Mass: 271.4433864
• Monoisotopic Mass: 269.88947542
• SMILES: O1c2cc(c(cc2OC1(F)F)Br)Cl
• Canonical SMILES: Brc1cc2OC(Oc2cc1Cl)(F)F
• InChI: InChI=1S/C7H2BrClF2O2/c8-3-1-5-6(2-4(3)9)13-7(10,11)12-5/h1-2H
• InChIKey: XTQZJIDYGRBKKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloro-2,2-difluoro-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-bromo-6-chloro-2,2-difluoro-1,3-benzodioxole
• Synonyms: 4-Bromo-5-chloro-1,2-(difluoromethylenedioxy)benzene; 5-Bromo-6-chloro-2,2-difluoro-1,3-benzodioxole; 5-Bromo-6-chloro-2,2-difluorobenzo[d][1,3]dioxole

Database IDs

• CAS Number: 869188-52-3
• MDL Number: MFCD09759045
• PubChem SID: 162105029
• PubChem CID: 11543608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.362021
• LogD (pH = 7.4): 4.362021
• Log P: 4.362021
• Molar Refractivity: 42.3224 cm^3
• Polarizability: 17.64868 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%