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151169-67-4 molecular structure
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(4-chloro-3-nitrophenyl)boronic acid

ChemBase ID: 32846
Molecular Formular: C6H5BClNO4
Molecular Mass: 201.3722
Monoisotopic Mass: 201.00001573
SMILES and InChIs

SMILES:
c1(cc(c(cc1)Cl)[N+](=O)[O-])B(O)O
Canonical SMILES:
OB(c1ccc(c(c1)[N+](=O)[O-])Cl)O
InChI:
InChI=1S/C6H5BClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3,10-11H
InChIKey:
LQCCRPUZTXKDGB-UHFFFAOYSA-N

Cite this record

CBID:32846 http://www.chembase.cn/molecule-32846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chloro-3-nitrophenyl)boronic acid
IUPAC Traditional name
4-chloro-3-nitrophenylboronic acid
Synonyms
4-Chloro-3-nitrophenylboronic acid
4-Chloro-3-nitrobenzeneboronic acid
4-Chloro-3-nitrophenylboronic acid
5-Borono-2-chloronitrobenzene
4-Chloro-3-nitrobenzeneboronic acid
(4-Chloro-3-nitrophenyl)boronic acid
4-氯-3-硝基苯硼酸
CAS Number
151169-67-4
MDL Number
MFCD02258950
PubChem SID
160996153
PubChem CID
5006651

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.415885  H Acceptors
H Donor LogD (pH = 5.5) 2.110876 
LogD (pH = 7.4) 2.071633  Log P 2.1114 
Molar Refractivity 41.7288 cm3 Polarizability 17.461338 Å3
Polar Surface Area 83.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
275°C expand Show data source
ca 275°C dec. expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon/Keep Cold expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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