4,6-difluoro-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 97895
• Molecular Formular: C7H4F2N2O
• Molecular Mass: 170.1162664
• Monoisotopic Mass: 170.0291692
• SMILES: [nH]1c2cc(cc(c2[nH]c1=O)F)F
• Canonical SMILES: Fc1cc(F)cc2c1[nH]c(=O)[nH]2
• InChI: InChI=1S/C7H4F2N2O/c8-3-1-4(9)6-5(2-3)10-7(12)11-6/h1-2H,(H2,10,11,12)
• InChIKey: WYUDQMPZFGJEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 4,6-difluoro-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 4,6-Difluoro-2,3-dihydro-2-oxo-1H-benzimidazole; 4,6-Difluoro-1,3-dihydro-2H-benzimidazol-2-one 96%

Database IDs

• CAS Number: 1221793-66-3
• PubChem SID: 162084399
• PubChem CID: 23354131

CALCULATED PROPERTIES

• Acid pKa: 11.935121
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.4308131
• LogD (pH = 7.4): 1.4308012
• Log P: 1.4308132
• Molar Refractivity: 40.4276 cm^3
• Polarizability: 13.368512 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Store under Argon