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4771-47-5 molecular structure
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3-chloro-2-nitrobenzoic acid

ChemBase ID: 53669
Molecular Formular: C7H4ClNO4
Molecular Mass: 201.56396
Monoisotopic Mass: 200.98288529
SMILES and InChIs

SMILES:
C(=O)(c1c(c(ccc1)Cl)[N+](=O)[O-])O
Canonical SMILES:
[O-][N+](=O)c1c(Cl)cccc1C(=O)O
InChI:
InChI=1S/C7H4ClNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)
InChIKey:
VCHSXYHBMFKRBK-UHFFFAOYSA-N

Cite this record

CBID:53669 http://www.chembase.cn/molecule-53669.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2-nitrobenzoic acid
IUPAC Traditional name
3-chloro-2-nitrobenzoic acid
Synonyms
3-Chloro-2-nitrobenzoic acid
3-Chloro-2-nitrobenzoic acid
3-氯-2-硝基苯甲酸
CAS Number
4771-47-5
EC Number
225-313-1
MDL Number
MFCD00007087
Beilstein Number
2109828
PubChem SID
162058432
24856678
PubChem CID
20902

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 80.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 1.4970405 
H Acceptors H Donor
LogD (pH = 5.5) -1.2288042  LogD (pH = 7.4) -1.3527766 
Log P 2.1748576  Molar Refractivity 44.4395 cm3
Polarizability 16.667418 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
234-240°C expand Show data source
237°C expand Show data source
237-239 °C(lit.) expand Show data source
Hydrophobicity(logP)
1.815 expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT-HARMFUL 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
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
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
95% expand Show data source
97% 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 - 05223430 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 275883 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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