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119179-66-7 molecular structure
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6-chloro-7-hydroxy-4-(trifluoromethyl)-2H-chromen-2-one

ChemBase ID: 10409
Molecular Formular: C10H4ClF3O3
Molecular Mass: 264.5851696
Monoisotopic Mass: 263.98010633
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)c(cc(=O)o2)C(F)(F)F)O)Cl
Canonical SMILES:
O=c1oc2cc(O)c(cc2c(c1)C(F)(F)F)Cl
InChI:
InChI=1S/C10H4ClF3O3/c11-6-1-4-5(10(12,13)14)2-9(16)17-8(4)3-7(6)15/h1-3,15H
InChIKey:
AJOANILONFCHFL-UHFFFAOYSA-N

Cite this record

CBID:10409 http://www.chembase.cn/molecule-10409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-7-hydroxy-4-(trifluoromethyl)-2H-chromen-2-one
IUPAC Traditional name
6-chloro-7-hydroxy-4-(trifluoromethyl)chromen-2-one
Synonyms
6-Chloro-7-hydroxy-4-(trifluoromethyl)coumarin
6-chloro-7-hydroxy-4-(trifluoromethyl)coumarin 97%
CAS Number
119179-66-7
MDL Number
MFCD00068095
PubChem SID
160973716
PubChem CID
5702836

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5702836 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.917838  H Acceptors
H Donor LogD (pH = 5.5) 2.608427 
LogD (pH = 7.4) 1.3442966  Log P 2.7476606 
Molar Refractivity 53.5488 cm3 Polarizability 19.690172 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
178-182°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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