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386704-09-2 molecular structure
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7-hydroxy-4-[3-(trifluoromethyl)phenyl]-2H-chromen-2-one

ChemBase ID: 10058
Molecular Formular: C16H9F3O3
Molecular Mass: 306.2360696
Monoisotopic Mass: 306.05037881
SMILES and InChIs

SMILES:
c1c(cc2c(c1)c(cc(=O)o2)c1cc(ccc1)C(F)(F)F)O
Canonical SMILES:
Oc1ccc2c(c1)oc(=O)cc2c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C16H9F3O3/c17-16(18,19)10-3-1-2-9(6-10)13-8-15(21)22-14-7-11(20)4-5-12(13)14/h1-8,20H
InChIKey:
VWKFVRVGEBQAQP-UHFFFAOYSA-N

Cite this record

CBID:10058 http://www.chembase.cn/molecule-10058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-hydroxy-4-[3-(trifluoromethyl)phenyl]-2H-chromen-2-one
IUPAC Traditional name
7-hydroxy-4-[3-(trifluoromethyl)phenyl]chromen-2-one
Synonyms
7-Hydroxy-4-(3-trifluoromethylphenyl)coumarin
7-Hydroxy-4-[3-(trifluoromethyl)phenyl]coumarin 97%
CAS Number
386704-09-2
MDL Number
MFCD01941326
PubChem SID
160973365
PubChem CID
5708548

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5708548 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7165103  H Acceptors
H Donor LogD (pH = 5.5) 3.788228 
LogD (pH = 7.4) 3.6211824  Log P 3.7908413 
Molar Refractivity 83.0559 cm3 Polarizability 26.997719 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
>200°C(dec) expand Show data source
>200(dec.)°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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