5-fluoro-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 66640
• Molecular Formular: C7H5FN2O
• Molecular Mass: 152.1258032
• Monoisotopic Mass: 152.03859101
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C7H5FN2O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
• InChIKey: DZRTZDURJKZGSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-fluoro-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-Fluoro-1,3-dihydrobenzoimidazol-2-one

Database IDs

• CAS Number: 1544-75-8
• MDL Number: MFCD05663528
• PubChem SID: 162032377
• PubChem CID: 10329453

CALCULATED PROPERTIES

• Acid pKa: 12.618241
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2881112
• LogD (pH = 7.4): 1.2881088
• Log P: 1.2881113
• Molar Refractivity: 40.2112 cm^3
• Polarizability: 13.519891 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%