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855996-66-6 molecular structure
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7-fluoro-2,3-dihydro-1,2-benzoxazol-3-one

ChemBase ID: 292344
Molecular Formular: C7H4FNO2
Molecular Mass: 153.1105632
Monoisotopic Mass: 153.02260659
SMILES and InChIs

SMILES:
Fc1c2o[nH]c(=O)c2ccc1
Canonical SMILES:
Fc1cccc2c1o[nH]c2=O
InChI:
InChI=1S/C7H4FNO2/c8-5-3-1-2-4-6(5)11-9-7(4)10/h1-3H,(H,9,10)
InChIKey:
HHJCSHZCHBARDP-UHFFFAOYSA-N

Cite this record

CBID:292344 http://www.chembase.cn/molecule-292344.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-fluoro-2,3-dihydro-1,2-benzoxazol-3-one
IUPAC Traditional name
7-fluoro-2H-1,2-benzoxazol-3-one
Synonyms
7-Fluorobenzo[d]isoxazol-3(2H)-one
CAS Number
855996-66-6
PubChem SID
180677875
PubChem CID
11788401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241137 Please log in.
Data Source Data ID
PubChem 11788401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.667992  H Acceptors
H Donor LogD (pH = 5.5) 1.0258183 
LogD (pH = 7.4) 1.0059227  Log P 1.0260797 
Molar Refractivity 35.3193 cm3 Polarizability 12.923788 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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