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444666-39-1 molecular structure
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(2-chloro-5-fluorophenyl)boronic acid

ChemBase ID: 32682
Molecular Formular: C6H5BClFO2
Molecular Mass: 174.3651032
Monoisotopic Mass: 174.0055157
SMILES and InChIs

SMILES:
c1(c(ccc(c1)F)Cl)B(O)O
Canonical SMILES:
Fc1ccc(c(c1)B(O)O)Cl
InChI:
InChI=1S/C6H5BClFO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,10-11H
InChIKey:
OVTZJDSREVDCTJ-UHFFFAOYSA-N

Cite this record

CBID:32682 http://www.chembase.cn/molecule-32682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloro-5-fluorophenyl)boronic acid
IUPAC Traditional name
2-chloro-5-fluorophenylboronic acid
Synonyms
2-Chloro-5-fluorophenylboronic acid
2-Chloro-5-fluorobenzeneboronic acid 98%
2-Chloro-5-fluorophenylboronic acid
2-Chloro-5-fluorobenzeneboronic acid
2-CHLORO-5-FLUOROBENZENEBORONIC ACID
2-氯-5-氟苯硼酸
CAS Number
444666-39-1
MDL Number
MFCD06656272
PubChem SID
160995989
PubChem CID
22648116

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.242642  H Acceptors
H Donor LogD (pH = 5.5) 2.2965195 
LogD (pH = 7.4) 2.2392845  Log P 2.2973 
Molar Refractivity 35.6247 cm3 Polarizability 15.18644 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78-82°C expand Show data source
78-82°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
26-37-60 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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