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200573-11-1 molecular structure
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methyl 2-(trifluoromethanesulfonyloxy)naphthalene-1-carboxylate

ChemBase ID: 295962
Molecular Formular: C13H9F3O5S
Molecular Mass: 334.2677696
Monoisotopic Mass: 334.01227905
SMILES and InChIs

SMILES:
COC(=O)c1c2ccccc2ccc1OS(=O)(=O)C(F)(F)F
Canonical SMILES:
COC(=O)c1c(ccc2c1cccc2)OS(=O)(=O)C(F)(F)F
InChI:
InChI=1S/C13H9F3O5S/c1-20-12(17)11-9-5-3-2-4-8(9)6-7-10(11)21-22(18,19)13(14,15)16/h2-7H,1H3
InChIKey:
BDXDWDCWSCPFEW-UHFFFAOYSA-N

Cite this record

CBID:295962 http://www.chembase.cn/molecule-295962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(trifluoromethanesulfonyloxy)naphthalene-1-carboxylate
IUPAC Traditional name
methyl 2-(trifluoromethanesulfonyloxy)naphthalene-1-carboxylate
Synonyms
Methyl 2-trifluoromethanesulfonyloxy-1-naphthoate
2-Trifluoromethylsulfonyloxy-1-naphthoic acid methyl ester
Methyl 2-trifluoromethylsulfonyloxy-1-naphthoate
2-三氟甲磺酰氧-1-萘甲酯
CAS Number
200573-11-1
MDL Number
MFCD04039773
PubChem SID
180681493
PubChem CID
11034997

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 11034997 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.17691  LogD (pH = 7.4) 4.17691 
Log P 4.17691  Molar Refractivity 69.7173 cm3
Polarizability 28.359058 Å3 Polar Surface Area 69.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
41-43°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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