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99-60-5 molecular structure
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2-chloro-4-nitrobenzoic acid

ChemBase ID: 69488
Molecular Formular: C7H4ClNO4
Molecular Mass: 201.56396
Monoisotopic Mass: 200.98288529
SMILES and InChIs

SMILES:
C(=O)(c1c(cc(cc1)[N+](=O)[O-])Cl)O
Canonical SMILES:
OC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
InChI:
InChI=1S/C7H4ClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey:
QAYNSPOKTRVZRC-UHFFFAOYSA-N

Cite this record

CBID:69488 http://www.chembase.cn/molecule-69488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-nitrobenzoic acid
IUPAC Traditional name
2-chloro-4-nitrobenzoic acid
Synonyms
2-Chloro-4-nitrobenzoic acid
2-Chloro-4-nitrobenzoic acid
2-氯-4-硝基苯甲酸
CAS Number
99-60-5
EC Number
202-771-0
MDL Number
MFCD00007209
Beilstein Number
1912836
PubChem SID
162035214
24892823
24855355
PubChem CID
7448

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -1.3462136  Log P 2.1748576 
Molar Refractivity 44.4395 cm3 Polarizability 16.65395 Å3
Polar Surface Area 80.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 2.161179 
H Acceptors H Donor
LogD (pH = 5.5) -0.94807744 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136-140 °C expand Show data source
136-140 °C(lit.) expand Show data source
140-144°C expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
DG5425000 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
37/38-41 expand Show data source
Safety Statements
26-36 expand Show data source
26-37/39 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
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
H318-H315-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280A-P305+P351+P338-P337+P313 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥90% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Linear Formula
ClC6H3(NO2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C59602 external link
Packaging
100, 500 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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