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105655-00-3 molecular structure
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6-fluoro-3,4-dihydro-2H-1,4-benzoxazine

ChemBase ID: 67633
Molecular Formular: C8H8FNO
Molecular Mass: 153.1536232
Monoisotopic Mass: 153.0589921
SMILES and InChIs

SMILES:
O1CCNc2c1ccc(c2)F
Canonical SMILES:
Fc1ccc2c(c1)NCCO2
InChI:
InChI=1S/C8H8FNO/c9-6-1-2-8-7(5-6)10-3-4-11-8/h1-2,5,10H,3-4H2
InChIKey:
FQKORLPTBCMNGR-UHFFFAOYSA-N

Cite this record

CBID:67633 http://www.chembase.cn/molecule-67633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoro-3,4-dihydro-2H-1,4-benzoxazine
IUPAC Traditional name
6-fluoro-3,4-dihydro-2H-1,4-benzoxazine
Synonyms
6-fluoro-3,4-dihydro-2H-1,4-benzoxazine
6-Fluoro-3,4-dihydro-2H-benzo[1,4]oxazine
CAS Number
105655-00-3
MDL Number
MFCD08544340
MFCD09026856
PubChem SID
162033368
PubChem CID
16244459

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16244459 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.701431  H Acceptors
H Donor LogD (pH = 5.5) 1.2540296 
LogD (pH = 7.4) 1.25946  Log P 1.2595297 
Molar Refractivity 40.9624 cm3 Polarizability 14.794508 Å3
Polar Surface Area 21.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.028 expand Show data source
Storage Warning
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

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PATENTS

PATENTS

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INTERNET

INTERNET

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