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1260018-13-0 molecular structure
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6-fluoro-4-oxo-3,4-dihydro-2H-1-benzopyran-8-carbonitrile

ChemBase ID: 71221
Molecular Formular: C10H6FNO2
Molecular Mass: 191.1585432
Monoisotopic Mass: 191.03825666
SMILES and InChIs

SMILES:
C1CC(=O)c2cc(cc(c2O1)C#N)F
Canonical SMILES:
N#Cc1cc(F)cc2c1OCCC2=O
InChI:
InChI=1S/C10H6FNO2/c11-7-3-6(5-12)10-8(4-7)9(13)1-2-14-10/h3-4H,1-2H2
InChIKey:
ZAYRCDDEWIGISV-UHFFFAOYSA-N

Cite this record

CBID:71221 http://www.chembase.cn/molecule-71221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoro-4-oxo-3,4-dihydro-2H-1-benzopyran-8-carbonitrile
IUPAC Traditional name
6-fluoro-4-oxo-2,3-dihydro-1-benzopyran-8-carbonitrile
Synonyms
6-Fluoro-4-oxochroman-8-carbonitrile
CAS Number
1260018-13-0
PubChem SID
162036816
PubChem CID
71299215

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076815 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299215 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.987382  H Acceptors
H Donor LogD (pH = 5.5) 1.310362 
LogD (pH = 7.4) 1.3103619  Log P 1.310362 
Molar Refractivity 47.0023 cm3 Polarizability 17.437862 Å3
Polar Surface Area 50.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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