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1111733-07-3 molecular structure
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potassium trifluoro(isoquinolin-4-yl)boranuide

ChemBase ID: 101654
Molecular Formular: C9H6BF3KN
Molecular Mass: 235.0551496
Monoisotopic Mass: 235.01824594
SMILES and InChIs

SMILES:
c1([B-](F)(F)F)c2c(cnc1)cccc2.[K+]
Canonical SMILES:
F[B-](c1cncc2c1cccc2)(F)F.[K+]
InChI:
InChI=1S/C9H6BF3N.K/c11-10(12,13)9-6-14-5-7-3-1-2-4-8(7)9;/h1-6H;/q-1;+1
InChIKey:
QEIOJGBGINOBGG-UHFFFAOYSA-N

Cite this record

CBID:101654 http://www.chembase.cn/molecule-101654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium trifluoro(isoquinolin-4-yl)boranuide
IUPAC Traditional name
potassium trifluoro(isoquinolin-4-yl)boranuide
Synonyms
Potassium Isoquinoline-4-trifluoroborate
CAS Number
1111733-07-3
MDL Number
MFCD08458186
PubChem SID
162088233
PubChem CID
23696963

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 23696963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7370778  LogD (pH = 7.4) 1.8188281 
Log P 1.82  Molar Refractivity 44.2715 cm3
Polarizability 18.35685 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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