Home > Compound List > Compound details
321-50-6 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:51757 http://www.chembase.cn/molecule-51757.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
321-50-6
MDL Number
MFCD03839826
PubChem SID
162056520
PubChem CID
10058138

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.241839  H Acceptors
H Donor LogD (pH = 5.5) 1.6187353 
LogD (pH = 7.4) 1.612915  Log P 1.6188102 
Molar Refractivity 42.0427 cm3 Polarizability 15.08603 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
231 - 232 °C expand Show data source
240 - 242°C expand Show data source
Hydrophobicity(logP)
1.743 expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle