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91041-20-2 molecular structure
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methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate

ChemBase ID: 100600
Molecular Formular: C13H8F3NO5S
Molecular Mass: 347.2665296
Monoisotopic Mass: 347.00752802
SMILES and InChIs

SMILES:
s1ccc(c1C(=O)OC)Oc1c(cc(cc1)C(F)(F)F)[N+](=O)[O-]
Canonical SMILES:
COC(=O)c1sccc1Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:
InChI=1S/C13H8F3NO5S/c1-21-12(18)11-10(4-5-23-11)22-9-3-2-7(13(14,15)16)6-8(9)17(19)20/h2-6H,1H3
InChIKey:
SANSDZOSLVQHLX-UHFFFAOYSA-N

Cite this record

CBID:100600 http://www.chembase.cn/molecule-100600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
IUPAC Traditional name
methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
Synonyms
Methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate 97%
methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
CAS Number
91041-20-2
MDL Number
MFCD00112557
PubChem SID
162086675
PubChem CID
2775455

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775455 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.207724  LogD (pH = 7.4) 4.207724 
Log P 4.207724  Molar Refractivity 74.5124 cm3
Polarizability 27.155561 Å3 Polar Surface Area 81.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-112°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
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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