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411206-75-2 molecular structure
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potassium (3-chlorophenyl)trifluoroboranuide

ChemBase ID: 93987
Molecular Formular: C6H4BClF3K
Molecular Mass: 218.4534696
Monoisotopic Mass: 217.96837455
SMILES and InChIs

SMILES:
[B-](c1cc(ccc1)Cl)(F)(F)F.[K+]
Canonical SMILES:
Clc1cccc(c1)[B-](F)(F)F.[K+]
InChI:
InChI=1S/C6H4BClF3.K/c8-6-3-1-2-5(4-6)7(9,10)11;/h1-4H;/q-1;+1
InChIKey:
LRJCVRYGKNDLAD-UHFFFAOYSA-N

Cite this record

CBID:93987 http://www.chembase.cn/molecule-93987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium (3-chlorophenyl)trifluoroboranuide
IUPAC Traditional name
potassium (3-chlorophenyl)trifluoroboranuide
potassium ion (3-chlorophenyl)trifluoroboranuide
Synonyms
Potassium 3-chlorophenyltrifluoroborate
Potassium (3-chlorophenyl)trifluoroborate
3-氯苯基三氟硼酸钾
CAS Number
411206-75-2
MDL Number
MFCD04115754
PubChem SID
162080642
PubChem CID
23677818

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23677818 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6477  LogD (pH = 7.4) 2.6477 
Log P 2.6477  Molar Refractivity 34.783 cm3
Polarizability 13.872054 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-80°C expand Show data source
76-80°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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