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871231-46-8 molecular structure
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potassium 2H-1,3-benzodioxol-5-yltrifluoroboranuide

ChemBase ID: 140441
Molecular Formular: C7H5BF3KO2
Molecular Mass: 228.0179096
Monoisotopic Mass: 227.99717614
SMILES and InChIs

SMILES:
[B-](c1ccc2c(c1)OCO2)(F)(F)F.[K+]
Canonical SMILES:
F[B-](c1ccc2c(c1)OCO2)(F)F.[K+]
InChI:
InChI=1S/C7H5BF3O2.K/c9-8(10,11)5-1-2-6-7(3-5)13-4-12-6;/h1-3H,4H2;/q-1;+1
InChIKey:
DGKKZZSEXSGSIG-UHFFFAOYSA-N

Cite this record

CBID:140441 http://www.chembase.cn/molecule-140441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium 2H-1,3-benzodioxol-5-yltrifluoroboranuide
IUPAC Traditional name
potassium 2H-1,3-benzodioxol-5-yltrifluoroboranuide
Synonyms
Potassium 3,4-(methylenedioxy)phenyltrifluoroborate
3,4-(亚甲基二氧基)苯基三氟硼酸钾
CAS Number
871231-46-8
MDL Number
MFCD08276799
PubChem SID
162234685
24884441
PubChem CID
23697348

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
659754 external link Add to cart Please log in.
Data Source Data ID
PubChem 23697348 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.814  LogD (pH = 7.4) 1.814 
Log P 1.814  Molar Refractivity 35.7451 cm3
Polarizability 14.539208 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
236-242 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H5BF3KO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 659754 external link
Packaging
1, 5 g in glass bottle
Protocols & Applications
Suzuki Cross-Coupling using Organotrifluoroborates as Potent Boronic Acid Surrogates

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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