Home > Compound List > Compound details
867333-29-7 molecular structure
click picture or here to close

(2-chloro-5-nitrophenyl)boronic acid

ChemBase ID: 32687
Molecular Formular: C6H5BClNO4
Molecular Mass: 201.3722
Monoisotopic Mass: 201.00001573
SMILES and InChIs

SMILES:
c1(ccc(c(c1)B(O)O)Cl)[N+](=O)[O-]
Canonical SMILES:
OB(c1cc(ccc1Cl)[N+](=O)[O-])O
InChI:
InChI=1S/C6H5BClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3,10-11H
InChIKey:
KNFHCUNPMBSLRK-UHFFFAOYSA-N

Cite this record

CBID:32687 http://www.chembase.cn/molecule-32687.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloro-5-nitrophenyl)boronic acid
IUPAC Traditional name
2-chloro-5-nitrophenylboronic acid
Synonyms
3-Borono-4-chloronitrobenzene
2-Chloro-5-nitrobenzeneboronic acid
2-Chloro-5-nitrophenylboronic acid
2-Chloro-5-nitrophenylboronic acid
2-Chloro-5-nitrobenzeneboronic acid
2-氯-5-硝基苯硼酸
CAS Number
867333-29-7
MDL Number
MFCD03095323
PubChem SID
160995994
PubChem CID
24901770

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.067772  H Acceptors
H Donor LogD (pH = 5.5) 2.110233 
LogD (pH = 7.4) 2.0272436  Log P 2.1114 
Molar Refractivity 41.7288 cm3 Polarizability 17.438398 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
236-238°C expand Show data source
236-238°C expand Show data source
Storage Warning
IRRITANT 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle