Home > Compound List > Compound details
313545-41-4 molecular structure
click picture or here to close

[4-chloro-2-(trifluoromethyl)phenyl]boronic acid

ChemBase ID: 32839
Molecular Formular: C7H5BClF3O2
Molecular Mass: 224.3726096
Monoisotopic Mass: 224.00232214
SMILES and InChIs

SMILES:
c1(c(cc(cc1)Cl)C(F)(F)F)B(O)O
Canonical SMILES:
Clc1ccc(c(c1)C(F)(F)F)B(O)O
InChI:
InChI=1S/C7H5BClF3O2/c9-4-1-2-6(8(13)14)5(3-4)7(10,11)12/h1-3,13-14H
InChIKey:
YAPBOBGBYQQYHX-UHFFFAOYSA-N

Cite this record

CBID:32839 http://www.chembase.cn/molecule-32839.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-chloro-2-(trifluoromethyl)phenyl]boronic acid
IUPAC Traditional name
4-chloro-2-(trifluoromethyl)phenylboronic acid
Synonyms
4-Chloro-2-(trifluoromethyl)phenylboronic acid
4-Chloro-2-(trifluoromethyl)benzeneboronic acid
4-Chloro-2-trifluoromethylphenylboronic acid
2-Borono-5-chlorobenzotrifluoride
4-Chloro-2-(trifluoromethyl)benzeneboronic acid 98%
4-Chloro-2-(trifluoromethyl)phenylboronic acid
4-氯-2-(三氟甲基)苯硼酸
CAS Number
313545-41-4
254993-59-4
MDL Number
MFCD04973086
PubChem SID
160996146
PubChem CID
2763244

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.370485  H Acceptors
H Donor LogD (pH = 5.5) 3.0400183 
LogD (pH = 7.4) 2.996664  Log P 3.0406 
Molar Refractivity 41.382 cm3 Polarizability 16.793352 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
180-182°C expand Show data source
70-72°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold 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