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22633-33-6 molecular structure
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methyl 2-hydroxy-3,5-dinitrobenzoate

ChemBase ID: 77249
Molecular Formular: C8H6N2O7
Molecular Mass: 242.14244
Monoisotopic Mass: 242.01750054
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(cc(c1O)C(=O)OC)[N+](=O)[O-])[O-]
Canonical SMILES:
COC(=O)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C8H6N2O7/c1-17-8(12)5-2-4(9(13)14)3-6(7(5)11)10(15)16/h2-3,11H,1H3
InChIKey:
UMELTKSLWXJXNZ-UHFFFAOYSA-N

Cite this record

CBID:77249 http://www.chembase.cn/molecule-77249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-hydroxy-3,5-dinitrobenzoate
IUPAC Traditional name
methyl 2-hydroxy-3,5-dinitrobenzoate
Synonyms
Methyl 3,5-dinitrosalicylate
2,4-Dinitro-6-(methoxycarbonyl)phenol
Methyl 3,5-dinitro-2-hydroxybenzoate
3,5-Dinitro Salicylic Acid Methyl Ester
NSC 203306
Methyl 3,5-Dinitrosalicylate
Methyl 3,5-dinitrosalicylate
3,5-二硝基水杨酸甲酯
CAS Number
22633-33-6
EC Number
245-144-7
MDL Number
MFCD00017561
PubChem SID
162042122
PubChem CID
89779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 89779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.506946  H Acceptors
H Donor LogD (pH = 5.5) 1.2273793 
LogD (pH = 7.4) 0.41088536  Log P 2.203126 
Molar Refractivity 54.7136 cm3 Polarizability 19.485535 Å3
Polar Surface Area 138.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-white Solid expand Show data source
Melting Point
125-127°C expand Show data source
127-128 °C(lit.) expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H6N2O7 expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M303775 external link
Derivative of Salicylic acid.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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