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618-88-2 molecular structure
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5-nitrobenzene-1,3-dicarboxylic acid

ChemBase ID: 107649
Molecular Formular: C8H5NO6
Molecular Mass: 211.1284
Monoisotopic Mass: 211.01168689
SMILES and InChIs

SMILES:
OC(=O)c1cc(cc(c1)C(=O)O)[N+](=O)[O-]
Canonical SMILES:
OC(=O)c1cc(cc(c1)C(=O)O)[N+](=O)[O-]
InChI:
InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
InChIKey:
NBDAHKQJXVLAID-UHFFFAOYSA-N

Cite this record

CBID:107649 http://www.chembase.cn/molecule-107649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitrobenzene-1,3-dicarboxylic acid
IUPAC Traditional name
5-nitrobenzene-1,3-dicarboxylic acid
Synonyms
5-Nitro-1,3-benzenedicarboxylic acid
5-NITROISOPHTHALIC ACID
5-Nitrobenzene-1,3-dicarboxylic acid
5-Nitroisophthalic acid
5-硝基苯-1,3-二甲酸
5-硝基间苯二甲酸
CAS Number
618-88-2
EC Number
210-568-3
MDL Number
MFCD00007254
Beilstein Number
1976587
PubChem SID
24897530
24886555
162093674
PubChem CID
12069

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9421833  H Acceptors
H Donor LogD (pH = 5.5) -3.014903 
LogD (pH = 7.4) -5.5511103  Log P 1.2283958 
Molar Refractivity 46.8909 cm3 Polarizability 17.164896 Å3
Polar Surface Area 117.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
259-261 °C expand Show data source
259-261 °C(lit.) expand Show data source
260-264°C expand Show data source
Flash Point
120 °C expand Show data source
248 °F 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
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
26-37 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
P280G-P305+P351+P338 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
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤0.1% expand Show data source
Linear Formula
O2NC6H3-1,3-(CO2H)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05204469 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - N18005 external link
Packaging
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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