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162103823 molecular structure
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5-(4-nitrophenoxymethyl)thiophene-2-carboxylic acid

ChemBase ID: 71758
Molecular Formular: C12H9NO5S
Molecular Mass: 279.26856
Monoisotopic Mass: 279.02014339
SMILES and InChIs

SMILES:
s1c(ccc1C(=O)O)COc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)OCc1ccc(s1)C(=O)O
InChI:
InChI=1S/C12H9NO5S/c14-12(15)11-6-5-10(19-11)7-18-9-3-1-8(2-4-9)13(16)17/h1-6H,7H2,(H,14,15)
InChIKey:
YDCCJPLIMBMCPX-UHFFFAOYSA-N

Cite this record

CBID:71758 http://www.chembase.cn/molecule-71758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-nitrophenoxymethyl)thiophene-2-carboxylic acid
IUPAC Traditional name
5-(4-nitrophenoxymethyl)thiophene-2-carboxylic acid
Synonyms
5-[(4-Nitrophenoxy)methyl]thiophene-2-carboxylic acid
PubChem SID
162103823
PubChem CID
19620516

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 19620516 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.334362  H Acceptors
H Donor LogD (pH = 5.5) 1.0327379 
LogD (pH = 7.4) -0.23565742  Log P 3.1829355 
Molar Refractivity 68.3887 cm3 Polarizability 25.456154 Å3
Polar Surface Area 92.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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