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

• ChemBase ID: 53182
• Molecular Formular: C8H4FNO3
• Molecular Mass: 181.1206632
• Monoisotopic Mass: 181.01752121
• SMILES: c1(ccc2c(c1)c(=O)oc(=O)[nH]2)F
• Canonical SMILES: Fc1ccc2c(c1)c(=O)oc(=O)[nH]2
• InChI: InChI=1S/C8H4FNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
• InChIKey: UBKGOWGNYKVYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 6-fluoro-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 6-Fluoro-2H-3,1-benzoxazine-2,4(1H)-dione; 6-Fluoroisatoic anhydride; 6-Fluoro-1H-benzo[d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 321-69-7
• MDL Number: MFCD03300719
• PubChem SID: 162057945
• PubChem CID: 288560

CALCULATED PROPERTIES

• Acid pKa: 9.453153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6187642
• LogD (pH = 7.4): 1.6151757
• Log P: 1.6188102
• Molar Refractivity: 42.0427 cm^3
• Polarizability: 15.086372 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/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%