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913835-76-4 molecular structure
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(4-chloro-2-formylphenyl)boronic acid

ChemBase ID: 32841
Molecular Formular: C7H6BClO3
Molecular Mass: 184.38474
Monoisotopic Mass: 184.00985213
SMILES and InChIs

SMILES:
c1(c(cc(cc1)Cl)C=O)B(O)O
Canonical SMILES:
O=Cc1cc(Cl)ccc1B(O)O
InChI:
InChI=1S/C7H6BClO3/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-4,11-12H
InChIKey:
BTQFQGHQBOWNAJ-UHFFFAOYSA-N

Cite this record

CBID:32841 http://www.chembase.cn/molecule-32841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chloro-2-formylphenyl)boronic acid
IUPAC Traditional name
4-chloro-2-formylphenylboronic acid
Synonyms
4-Chloro-2-formylphenylboronic acid
2-Borono-5-chlorobenzaldehyde
4-Chloro-2-formylbenzeneboronic acid
4-Chloro-2-formylbenzeneboronic acid 98%
4-Chloro-2-formylphenylboronic acid
4-氯-2-醛基苯硼酸
CAS Number
913835-76-4
MDL Number
MFCD08689492
PubChem SID
160996148
PubChem CID
23730425

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.347748  H Acceptors
H Donor LogD (pH = 5.5) 1.8326871 
LogD (pH = 7.4) 1.7871203  Log P 1.8333 
Molar Refractivity 41.9923 cm3 Polarizability 17.355955 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132-134°C expand Show data source
132-134°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
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
26-37-60 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
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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