8-fluoro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 100319
• Molecular Formular: C8H4FNO3
• Molecular Mass: 181.1206632
• Monoisotopic Mass: 181.01752121
• SMILES: [nH]1c2c(cccc2c(=O)oc1=O)F
• Canonical SMILES: O=c1oc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C8H4FNO3/c9-5-3-1-2-4-6(5)10-8(12)13-7(4)11/h1-3H,(H,10,12)
• InChIKey: IERJBARKMJORGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 8-fluoro-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 8-Fluoro-2H-3,1-benzoxazine-2,4(1H)-dione; 8-Fluoro-1H-benzo[d][1,3]oxazine-2,4-dione; 8-Fluoroisatoic anhydride

Database IDs

• CAS Number: 174463-53-7
• MDL Number: MFCD06796569
• PubChem SID: 162087772
• PubChem CID: 10535393

CALCULATED PROPERTIES

• Acid pKa: 8.7740135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6185906
• LogD (pH = 7.4): 1.6017454
• Log P: 1.6188102
• Molar Refractivity: 42.0427 cm^3
• Polarizability: 15.087187 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold