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51919-71-2 molecular structure
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methyl 4-(methylsulfanyl)-3-nitrobenzoate

ChemBase ID: 43283
Molecular Formular: C9H9NO4S
Molecular Mass: 227.23706
Monoisotopic Mass: 227.02522877
SMILES and InChIs

SMILES:
c1(cc(ccc1SC)C(=O)OC)[N+](=O)[O-]
Canonical SMILES:
COC(=O)c1ccc(c(c1)[N+](=O)[O-])SC
InChI:
InChI=1S/C9H9NO4S/c1-14-9(11)6-3-4-8(15-2)7(5-6)10(12)13/h3-5H,1-2H3
InChIKey:
MLFKUEQFNLAOQT-UHFFFAOYSA-N

Cite this record

CBID:43283 http://www.chembase.cn/molecule-43283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(methylsulfanyl)-3-nitrobenzoate
IUPAC Traditional name
methyl 4-(methylsulfanyl)-3-nitrobenzoate
Synonyms
Methyl 4-(methylsulfanyl)-3-nitrobenzenecarboxylate
CAS Number
51919-71-2
MDL Number
MFCD10758071
PubChem SID
162048046
PubChem CID
21187831

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21187831 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.544924  LogD (pH = 7.4) 2.544924 
Log P 2.544924  Molar Refractivity 58.1669 cm3
Polarizability 21.581335 Å3 Polar Surface Area 72.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102 - 103 °C expand Show data source
102-103°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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