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7382-40-3 molecular structure
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methyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzoate

ChemBase ID: 39768
Molecular Formular: C14H9ClF3NO3
Molecular Mass: 331.6743696
Monoisotopic Mass: 331.02230549
SMILES and InChIs

SMILES:
c1(cc(c(nc1)Oc1ccc(C(=O)OC)cc1)Cl)C(F)(F)F
Canonical SMILES:
COC(=O)c1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F
InChI:
InChI=1S/C14H9ClF3NO3/c1-21-13(20)8-2-4-10(5-3-8)22-12-11(15)6-9(7-19-12)14(16,17)18/h2-7H,1H3
InChIKey:
QMSWRFVDAZACNC-UHFFFAOYSA-N

Cite this record

CBID:39768 http://www.chembase.cn/molecule-39768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzoate
IUPAC Traditional name
methyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzoate
Synonyms
Methyl 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}benzenecarboxylate
Methyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzenecarboxylate
CAS Number
7382-40-3
MDL Number
MFCD01568618
PubChem SID
161003075
PubChem CID
2782949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.335688  LogD (pH = 7.4) 4.335688 
Log P 4.335688  Molar Refractivity 73.2592 cm3
Polarizability 27.396172 Å3 Polar Surface Area 48.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79 - 81 °C expand Show data source
79-81°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
Purity
>95% expand Show data source
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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