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

• ChemBase ID: 51757
• Molecular Formular: C8H4FNO3
• Molecular Mass: 181.1206632
• Monoisotopic Mass: 181.01752121
• SMILES: o1c(=O)c2c([nH]c1=O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)oc2=O
• InChI: InChI=1S/C8H4FNO3/c9-4-1-2-5-6(3-4)10-8(12)13-7(5)11/h1-3H,(H,10,12)
• InChIKey: JEVWCMDHSLNNDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 7-fluoro-1,4-dihydro-3,1-benzoxazine-2,4-dione; 7-fluoro-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 7-fluoro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione; 7-Fluoro-2H-3,1-benzoxazine-2,4(1H)-dione; 7-Fluoroisatoic anhydride; 7-Fluoro-2H-3,1-benzoxazine-2,4(1H)-dione

Database IDs

• CAS Number: 321-50-6
• MDL Number: MFCD03839826
• PubChem SID: 162056520
• PubChem CID: 10058138

CALCULATED PROPERTIES

• Acid pKa: 9.241839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6187353
• LogD (pH = 7.4): 1.612915
• Log P: 1.6188102
• Molar Refractivity: 42.0427 cm^3
• Polarizability: 15.08603 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 232 °C; 240 - 242°C
• Hydrophobicity(logP): 1.743

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%