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2516-96-3 molecular structure
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2-chloro-5-nitrobenzoic acid

ChemBase ID: 70210
Molecular Formular: C7H4ClNO4
Molecular Mass: 201.56396
Monoisotopic Mass: 200.98288529
SMILES and InChIs

SMILES:
C(=O)(c1c(ccc(c1)[N+](=O)[O-])Cl)O
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1)C(=O)O)Cl
InChI:
InChI=1S/C7H4ClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey:
QUEKGYQTRJVEQC-UHFFFAOYSA-N

Cite this record

CBID:70210 http://www.chembase.cn/molecule-70210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-nitrobenzoic acid
IUPAC Traditional name
2-chloro-5-nitrobenzoic acid
Synonyms
2-Chloro-5-nitrobenzoic acid
2-Chloro-5-nitrobenzoic acid
2-氯-5-硝基苯甲酸
CAS Number
2516-96-3
EC Number
219-739-7
MDL Number
MFCD00007294
Beilstein Number
1877474
PubChem SID
24847646
162035933
PubChem CID
17287

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4761345  H Acceptors
H Donor LogD (pH = 5.5) -0.73142695 
LogD (pH = 7.4) -1.337445  Log P 2.1748576 
Molar Refractivity 44.4395 cm3 Polarizability 16.654156 Å3
Polar Surface Area 80.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165-168 °C expand Show data source
165-168 °C(lit.) expand Show data source
166-168°C expand Show data source
Flash Point
>100°C(212°F) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) 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
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22-37/38-41-50 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-39-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335-H400 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P273-P280-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% (GC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% 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
ClC6H3(NO2)CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201789 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 125113 external link
Packaging
5, 100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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