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2460-59-5 molecular structure
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2-hydroxy-3,5-dinitrobenzaldehyde

ChemBase ID: 150930
Molecular Formular: C7H4N2O6
Molecular Mass: 212.11646
Monoisotopic Mass: 212.00693586
SMILES and InChIs

SMILES:
c1c(cc(c(c1C=O)O)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
O=Cc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)2-6(7(4)11)9(14)15/h1-3,11H
InChIKey:
FLJXIBHYDIMYRS-UHFFFAOYSA-N

Cite this record

CBID:150930 http://www.chembase.cn/molecule-150930.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-3,5-dinitrobenzaldehyde
IUPAC Traditional name
2-hydroxy-3,5-dinitrobenzaldehyde
Synonyms
3,5-Dinitrosalicylaldehyde
3,5-Dinitro-2-hydroxybenzaldehyde
2-Hydroxy-3,5-dinitrobenzaldehyde
3,5-二硝基水杨醛
CAS Number
2460-59-5
EC Number
219-551-5
MDL Number
MFCD00007103
Beilstein Number
1121900
PubChem SID
162245089
24856718
PubChem CID
75571

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 75571 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5096564  H Acceptors
H Donor LogD (pH = 5.5) 0.27500567 
LogD (pH = 7.4) 0.032649796  Log P 1.9121512 
Molar Refractivity 47.2639 cm3 Polarizability 16.914026 Å3
Polar Surface Area 123.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68-70 °C(lit.) expand Show data source
71-74°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
(O2N)2C6H2-2-(OH)CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 276804 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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