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609-99-4 molecular structure
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2-hydroxy-3,5-dinitrobenzoic acid

ChemBase ID: 86678
Molecular Formular: C7H4N2O7
Molecular Mass: 228.11586
Monoisotopic Mass: 228.00185048
SMILES and InChIs

SMILES:
Oc1c(cc(cc1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(C(=O)O)c(c(c1)[N+](=O)[O-])O
InChI:
InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)
InChIKey:
LWFUFLREGJMOIZ-UHFFFAOYSA-N

Cite this record

CBID:86678 http://www.chembase.cn/molecule-86678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-3,5-dinitrobenzoic acid
IUPAC Traditional name
3,5-dinitrosalicylic acid
Synonyms
DNS
3,5-Dinitrosalicylic acid
3,5-Dinitro-2-hydroxybenzoic acid
3,5-DINITROSALICYLIC ACID
2-Hydroxy-3,5-dinitrobenzoic acid
3,5-Dinitrosalicylic acid
3,5-Dinitro-2-hydroxybenzoic acid
2-Hydroxy-3,5-dinitrobenzoic acid
2-羟基-3,5-二硝基苯甲酸
3,5-二硝基水杨酸
CAS Number
609-99-4
EC Number
210-204-3
MDL Number
MFCD00007104
Beilstein Number
2220661
PubChem SID
24893243
24847877
162073794
PubChem CID
11873
CHEBI ID
53648
Chemspider ID
11380
KEGG ID
C11319
Wikipedia Title
3,5-Dinitrosalicylic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5732867  H Acceptors
H Donor LogD (pH = 5.5) -2.6080196 
LogD (pH = 7.4) -3.4980826  Log P 1.8572317 
Molar Refractivity 47.9361 cm3 Polarizability 17.481073 Å3
Polar Surface Area 143.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
soluble in ethanol, diethyl ether, benzene expand Show data source
soluble in water expand Show data source
Apperance
yellow needles or plates expand Show data source
Melting Point
168°C expand Show data source
168-172 °C expand Show data source
168-172 °C(lit.) expand Show data source
169-173°C expand Show data source
169-174°C expand Show data source
182°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
VO2965000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
22-37/38 expand Show data source
R:22-36/37/38 expand Show data source
Safety Statements
22-24/25 expand Show data source
26-36/37-60 expand Show data source
S:25-26-36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H335 expand Show data source
GHS Precautionary statements
P261 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (T) expand Show data source
97% expand Show data source
97+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(O2N)2C6H2-2-(OH)CO2H expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D0550 external link
包装
10, 25, 100, 500 g in glass bottle
Application
Used in colorimetric determination of reducing sugars1,2 and to analyze glycosidase (glycoside hydrolase) activity by quantitation of enzymatically released reducing sugar. The dinitrosalicylic acid method has been compared to the Nelson-Somogi colorimetric method.3,4
Sigma Aldrich - 128848 external link
Packaging
100, 500 g in poly bottle
5 g in glass bottle
Application
Reagent for the preparation of oxazolines from amino alcohols1 and for the spectrophotometric determination of ampicillin.2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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