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870822-78-9 molecular structure
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[5-chloro-2-(trifluoromethoxy)phenyl]boronic acid

ChemBase ID: 802025
Molecular Formular: C7H5BClF3O3
Molecular Mass: 240.3720096
Monoisotopic Mass: 239.99723676
SMILES and InChIs

SMILES:
B(O)(O)c1c(ccc(c1)Cl)OC(F)(F)F
Canonical SMILES:
Clc1ccc(c(c1)B(O)O)OC(F)(F)F
InChI:
InChI=1S/C7H5BClF3O3/c9-4-1-2-6(15-7(10,11)12)5(3-4)8(13)14/h1-3,13-14H
InChIKey:
UCZWBMQPOWTYNS-UHFFFAOYSA-N

Cite this record

CBID:802025 http://www.chembase.cn/molecule-802025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-chloro-2-(trifluoromethoxy)phenyl]boronic acid
IUPAC Traditional name
5-chloro-2-(trifluoromethoxy)phenylboronic acid
Synonyms
5-CHLORO-2-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID
CAS Number
870822-78-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18404 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18404 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.219285  H Acceptors
H Donor LogD (pH = 5.5) 3.8394763 
LogD (pH = 7.4) 3.7792935  Log P 3.8403 
Molar Refractivity 38.4786 cm3 Polarizability 17.587818 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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