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1610-30-0 molecular structure
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2,4-dinitrobenzoic acid

ChemBase ID: 89521
Molecular Formular: C7H4N2O6
Molecular Mass: 212.11646
Monoisotopic Mass: 212.00693586
SMILES and InChIs

SMILES:
[N+](=O)(c1c(ccc(c1)[N+](=O)[O-])C(=O)O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-]
InChI:
InChI=1S/C7H4N2O6/c10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15/h1-3H,(H,10,11)
InChIKey:
ZIIGSRYPZWDGBT-UHFFFAOYSA-N

Cite this record

CBID:89521 http://www.chembase.cn/molecule-89521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dinitrobenzoic acid
IUPAC Traditional name
2,4-dinitrobenzoic acid
Synonyms
2,4-Dinitrobenzoic acid
2,4-Dinitrobenzoic acid
2,4-二硝基苯甲酸
CAS Number
1610-30-0
610-30-0
EC Number
210-219-5
MDL Number
MFCD00017006
Beilstein Number
658650
PubChem SID
24866092
24848224
162076401
24869517
PubChem CID
11880

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.73552835  H Acceptors
H Donor LogD (pH = 5.5) -1.9941062 
LogD (pH = 7.4) -2.0183525  Log P 1.5107971 
Molar Refractivity 45.9552 cm3 Polarizability 16.761707 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)
Solubility
dioxane: soluble50 mg/mL, clear expand Show data source
Melting Point
176-180 °C(lit.) expand Show data source
176-184 °C expand Show data source
178-180°C expand Show data source
178-184°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
DG9140500 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
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
36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
S:20-25-26-37/39 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
≥99% expand Show data source
≥95.0% (HPLC) expand Show data source
96% expand Show data source
98% expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
(O2N)2C6H3CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202734 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02150960 external link
Purity: ≥99%
Yellow crystalline powder
Useful dye intermediate.
Sigma Aldrich - 137952 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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