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447438-06-4 molecular structure
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methyl 5-chloro-2-methoxy-4-(trifluoroacetamido)benzoate

ChemBase ID: 173445
Molecular Formular: C11H9ClF3NO4
Molecular Mass: 311.6416696
Monoisotopic Mass: 311.01722011
SMILES and InChIs

SMILES:
c1(cc(c(cc1OC)NC(=O)C(F)(F)F)Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(Cl)c(cc1OC)NC(=O)C(F)(F)F
InChI:
InChI=1S/C11H9ClF3NO4/c1-19-8-4-7(16-10(18)11(13,14)15)6(12)3-5(8)9(17)20-2/h3-4H,1-2H3,(H,16,18)
InChIKey:
HEXVTXQYKCOVAT-UHFFFAOYSA-N

Cite this record

CBID:173445 http://www.chembase.cn/molecule-173445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-chloro-2-methoxy-4-(trifluoroacetamido)benzoate
IUPAC Traditional name
methyl 5-chloro-2-methoxy-4-(trifluoroacetamido)benzoate
Synonyms
5-Chloro-2-methoxy-4-[(trifluoroacetyl)amino]benzoic Acid Methyl Ester
Methyl 5-Chloro-2-methoxy-4-trifluoroacetamidobenzoate
CAS Number
447438-06-4
PubChem SID
164229355
PubChem CID
19170678

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M294447 external link Add to cart
PubChem 19170678 external link
Data Source Data ID Price
TRC
M294447 external link Add to cart Please log in.
Data Source Data ID
PubChem 19170678 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.7389765  H Acceptors
H Donor LogD (pH = 5.5) 2.7931113 
LogD (pH = 7.4) 2.791249  Log P 2.7931352 
Molar Refractivity 65.2245 cm3 Polarizability 23.778837 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
White Solid expand Show data source
Melting Point
78-80°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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