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104636-76-2 molecular structure
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methyl 3-(2,4-dinitrophenoxy)thiophene-2-carboxylate

ChemBase ID: 40893
Molecular Formular: C12H8N2O7S
Molecular Mass: 324.26612
Monoisotopic Mass: 324.00522161
SMILES and InChIs

SMILES:
c1(cc(ccc1Oc1c(C(=O)OC)scc1)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
COC(=O)c1sccc1Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C12H8N2O7S/c1-20-12(15)11-10(4-5-22-11)21-9-3-2-7(13(16)17)6-8(9)14(18)19/h2-6H,1H3
InChIKey:
KBBPQAIKPVUPGG-UHFFFAOYSA-N

Cite this record

CBID:40893 http://www.chembase.cn/molecule-40893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(2,4-dinitrophenoxy)thiophene-2-carboxylate
IUPAC Traditional name
methyl 3-(2,4-dinitrophenoxy)thiophene-2-carboxylate
Synonyms
Methyl 3-(2,4-dinitrophenoxy)-2-thiophenecarboxylate
CAS Number
104636-76-2
MDL Number
MFCD04117800
PubChem SID
162045656
PubChem CID
2763701

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763701 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.64703  H Acceptors
H Donor LogD (pH = 5.5) 3.2698598 
LogD (pH = 7.4) 3.2698598  Log P 3.2698598 
Molar Refractivity 75.8634 cm3 Polarizability 27.79896 Å3
Polar Surface Area 127.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
120 - 122 °C expand Show data source
120-122°C expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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