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2516-95-2 molecular structure
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5-chloro-2-nitrobenzoic acid

ChemBase ID: 70593
Molecular Formular: C7H4ClNO4
Molecular Mass: 201.56396
Monoisotopic Mass: 200.98288529
SMILES and InChIs

SMILES:
C(=O)(c1c(ccc(c1)Cl)[N+](=O)[O-])O
Canonical SMILES:
Clc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
InChI:
InChI=1S/C7H4ClNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey:
ZKUYSJHXBFFGPU-UHFFFAOYSA-N

Cite this record

CBID:70593 http://www.chembase.cn/molecule-70593.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-nitrobenzoic acid
IUPAC Traditional name
2-nitro-5-chlorobenzoic acid
Synonyms
5-Chloro-2-nitrobenzoic acid
5-Chloro-2-nitrobenzoic acid
5-Chloro-2-nitrobenzoic acid 98%
5-氯-2-硝基苯甲酸
CAS Number
2516-95-2
EC Number
219-738-1
MDL Number
MFCD00007290
Beilstein Number
1963952
PubChem SID
24892828
162036308
PubChem CID
17286

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4557971  H Acceptors
H Donor LogD (pH = 5.5) -1.238813 
LogD (pH = 7.4) -1.3529425  Log P 2.1748576 
Molar Refractivity 44.4395 cm3 Polarizability 16.641258 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
136-140°C expand Show data source
136-140°C expand Show data source
137-139 °C expand Show data source
137-139 °C(lit.) expand Show data source
Flash Point
>100°C expand Show data source
100 °C expand Show data source
212 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
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
UN Number
3077 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
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-37/38-41-50/53 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37/39-60-61 expand Show data source
26-37 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
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
ClC6H3(NO2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C60201 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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