Home > Compound List > Compound details
160591-91-3 molecular structure
click picture or here to close

(4-chloro-2-fluorophenyl)boronic acid

ChemBase ID: 32840
Molecular Formular: C6H5BClFO2
Molecular Mass: 174.3651032
Monoisotopic Mass: 174.0055157
SMILES and InChIs

SMILES:
c1(c(cc(cc1)Cl)F)B(O)O
Canonical SMILES:
Clc1ccc(c(c1)F)B(O)O
InChI:
InChI=1S/C6H5BClFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H
InChIKey:
YBNDRTRLXPEWKQ-UHFFFAOYSA-N

Cite this record

CBID:32840 http://www.chembase.cn/molecule-32840.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chloro-2-fluorophenyl)boronic acid
IUPAC Traditional name
4-chloro-2-fluorophenylboronic acid
Synonyms
4-Chloro-2-fluorophenylboronic acid
1-Borono-4-chloro-2-fluorobenzene
4-Chloro-2-fluorobenzeneboronic acid 98%
4-Chloro-2-fluorophenylboronic acid
4-Chloro-2-fluorobenzeneboronic acid
4-Chloro-2-fluorobenzeneboronic acid
4-氯-2-氟苯硼酸
CAS Number
160591-91-3
MDL Number
MFCD02684293
PubChem SID
160996147
PubChem CID
4193595

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.1770525  H Acceptors
H Donor LogD (pH = 5.5) 2.2963924 
LogD (pH = 7.4) 2.230514  Log P 2.2973 
Molar Refractivity 35.6247 cm3 Polarizability 15.190291 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
246-250°C expand Show data source
248-250°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold/Store under Argon 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
95+% expand Show data source
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