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134102-10-6 molecular structure
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methyl 6-fluoro-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylate

ChemBase ID: 168975
Molecular Formular: C11H9FO4
Molecular Mass: 224.1851632
Monoisotopic Mass: 224.04848699
SMILES and InChIs

SMILES:
c1c(cc2c(c1)OC(CC2=O)C(=O)OC)F
Canonical SMILES:
COC(=O)C1CC(=O)c2c(O1)ccc(c2)F
InChI:
InChI=1S/C11H9FO4/c1-15-11(14)10-5-8(13)7-4-6(12)2-3-9(7)16-10/h2-4,10H,5H2,1H3
InChIKey:
WEEDYQYJCQNIPJ-UHFFFAOYSA-N

Cite this record

CBID:168975 http://www.chembase.cn/molecule-168975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-fluoro-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylate
IUPAC Traditional name
methyl 6-fluoro-4-oxo-2,3-dihydro-1-benzopyran-2-carboxylate
Synonyms
Methyl 6-Fluoro-3,4-dihydro--4-oxo-2H-1-benzopyran-2-carboxylate
rac-6-Fluoro-3,4-dihydro-4-oxo-2H-1-benzopyran-2-carboxylic Acid Methyl Ester
CAS Number
134102-10-6
PubChem SID
162263107
PubChem CID
24271780

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC F591000 external link Add to cart
PubChem 24271780 external link
Data Source Data ID Price
TRC
F591000 external link Add to cart Please log in.
Data Source Data ID
PubChem 24271780 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.898976  H Acceptors
H Donor LogD (pH = 5.5) 1.2900977 
LogD (pH = 7.4) 1.2899618  Log P 1.2900994 
Molar Refractivity 51.8797 cm3 Polarizability 20.116615 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F591000 external link
Intermediate in the preparation of hydroxylated Nebivolol metabolites.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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