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1019-52-9 molecular structure
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4-hydroxy-3,5-dinitrobenzoic acid

ChemBase ID: 137022
Molecular Formular: C7H4N2O7
Molecular Mass: 228.11586
Monoisotopic Mass: 228.00185048
SMILES and InChIs

SMILES:
c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O
Canonical SMILES:
[O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C7H4N2O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)
InChIKey:
GBSWIDSKAJFWMF-UHFFFAOYSA-N

Cite this record

CBID:137022 http://www.chembase.cn/molecule-137022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-3,5-dinitrobenzoic acid
IUPAC Traditional name
4-hydroxy-3,5-dinitrobenzoic acid
Synonyms
4-Hydroxy-3,5-dinitrobenzoic acid
3,5-Dinitro-4-hydroxybenzoic acid
3,5-二硝基-4-羟基苯甲酸
CAS Number
1019-52-9
EC Number
213-814-8
MDL Number
MFCD00017000
PubChem SID
162231288
PubChem CID
70552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0232418  H Acceptors
H Donor LogD (pH = 5.5) -1.7188824 
LogD (pH = 7.4) -3.6020503  Log P 1.2072318 
Molar Refractivity 47.9361 cm3 Polarizability 17.481684 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)
Melting Point
245 °C (dec.)(lit.) expand Show data source
249-252°C 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
95% expand Show data source
98+% expand Show data source
Linear Formula
HOC6H2(NO2)2CO2H expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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