2,2-difluoro-2H-1,3-benzodioxole-5,6-diamine

• ChemBase ID: 166812
• Molecular Formular: C7H6F2N2O2
• Molecular Mass: 188.1315464
• Monoisotopic Mass: 188.03973388
• SMILES: c12c(cc(c(c1)N)N)OC(O2)(F)F
• Canonical SMILES: FC1(F)Oc2c(O1)cc(c(c2)N)N
• InChI: InChI=1S/C7H6F2N2O2/c8-7(9)12-5-1-3(10)4(11)2-6(5)13-7/h1-2H,10-11H2
• InChIKey: CIEFLILRAGWNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2H-1,3-benzodioxole-5,6-diamine
• IUPAC Traditional name: 2,2-difluoro-1,3-benzodioxole-5,6-diamine
• Synonyms: 2,2-Difluoro-1,3-benzodioxole-5,6-diamine Dihydrochloride; 5,6-Diamino-2,2-difluorobenzodioxole, Dihydrochloride

Database IDs

• CAS Number: 97966-69-3
• PubChem SID: 162260945
• PubChem CID: 3417861

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3254257
• LogD (pH = 7.4): 1.3312964
• Log P: 1.3313718
• Molar Refractivity: 39.2956 cm^3
• Polarizability: 14.806377 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pink Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D416330

Reacts with aldehydes to produce highly fluorescent imidazole derivatives. A fluorometric labeling reagent.