4,6-dibromo-2,2-difluoro-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 290401
• Molecular Formular: C7H3Br2F2NO2
• Molecular Mass: 330.9090264
• Monoisotopic Mass: 328.84985878
• SMILES: Nc1c(Br)cc2OC(F)(F)Oc2c1Br
• Canonical SMILES: Brc1cc2OC(Oc2c(c1N)Br)(F)F
• InChI: InChI=1S/C7H3Br2F2NO2/c8-2-1-3-6(4(9)5(2)12)14-7(10,11)13-3/h1H,12H2
• InChIKey: CFCPODBJJBRXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dibromo-2,2-difluoro-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: 4,6-dibromo-2,2-difluoro-1,3-benzodioxol-5-amine
• Synonyms: 4,6-Dibromo-2,2-difluorobenzo[d][1,3]dioxol-5-amine

Database IDs

• CAS Number: 1037763-48-6
• PubChem SID: 180675932
• PubChem CID: 53216227

CALCULATED PROPERTIES

• Acid pKa: 19.14925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.697727
• LogD (pH = 7.4): 3.697802
• Log P: 3.697803
• Molar Refractivity: 49.8408 cm^3
• Polarizability: 20.048777 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%