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56346-41-9 molecular structure
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7-fluoro-3,4-dihydro-2H-1,4-benzoxazine

ChemBase ID: 50762
Molecular Formular: C8H8FNO
Molecular Mass: 153.1536232
Monoisotopic Mass: 153.0589921
SMILES and InChIs

SMILES:
c12cc(ccc1NCCO2)F
Canonical SMILES:
Fc1ccc2c(c1)OCCN2
InChI:
InChI=1S/C8H8FNO/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5,10H,3-4H2
InChIKey:
VRBQMPCMLZNPSK-UHFFFAOYSA-N

Cite this record

CBID:50762 http://www.chembase.cn/molecule-50762.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
IUPAC Traditional name
7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
Synonyms
7-Fluoro-3,4-dihydro-2H-1,4-benzoxazine
7-FLUORO-3,4-DIHYDRO-2H-BENZO[1,4]OXAZINE
CAS Number
56346-41-9
MDL Number
MFCD11848177
PubChem SID
162055525
PubChem CID
14422953

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.337461  H Acceptors
H Donor LogD (pH = 5.5) 1.2113382 
LogD (pH = 7.4) 1.2588882  Log P 1.2595297 
Molar Refractivity 40.9624 cm3 Polarizability 14.794522 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)
Melting Point
41 - 43 °C expand Show data source
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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